CAS 51471-08-0|1-methyl-4,5,6,7-tetrahydro-1H-indol-4-one|1-methyl-6,7-dihydro-5H-indol-4-one|6,7-Dihydro-1-methyl-1H-indol-4(5H)-one|1-Methyl-6,7-dihydro-1H-indol-4(5H)-one

General Information

Structure

Molecular Formula

C₉H₁₁NO

Molecular Mass

149.18974

Exact Mass

149.08406398

Charge

InChI

InChI=1S/C9H11NO/c1-10-6-5-7-8(10)3-2-4-9(7)11/h5-6H,2-4H2,1H3

InChIKey

DZQFXLPORSTNMP-UHFFFAOYSA-N

Canonic Smiles

O=C1CCCc2c1ccn2C

Isomeric Smiles

C1CCc2n(ccc2C1=O)C

Calculated Properties

JChem

Acid pKa

16.356997

H Acceptors

H Donor

LogD (pH = 5.5)

1.3487785

LogD (pH = 7.4)

1.3487785

Log P

1.3487785

Molar Refractivity

44.0137

Polarizability

16.485765

Polar Surface Area

22.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

1-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

IUPAC Traditional name

1-methyl-6,7-dihydro-5H-indol-4-one

Synonyms

6,7-Dihydro-1-methyl-1H-indol-4(5H)-one1-Methyl-6,7-dihydro-1H-indol-4(5H)-one

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• CAS Number

• PubChem SID

• PubChem CID

• MDL Number

Properties

• Product Information

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:64941