CAS 18210-71-4|hodgkinsine|Hodgkinsine|(3aR,8aR)-7-[(3aR,8aR)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1...

General Information

Structure

Molecular Formula

C₃₃H₃₈N₆

Molecular Mass

518.69502

Exact Mass

518.31579525

Charge

InChI

InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1

InChIKey

DPVWJPVYOXKFRQ-BDMNMGLZSA-N

Canonic Smiles

CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@@]12CCN([C@@H]1Nc1c2cccc1)C

Isomeric Smiles

CN1CC[C@]2([C@@H]1Nc1ccccc21)c1c2c(ccc1)[C@]1(CCN([C@H]1N2)C)[C@@]12CCN([C@@H]1Nc1ccccc21)C

Calculated Properties

JChem

Acid pKa

14.690207

H Acceptors

H Donor

LogD (pH = 5.5)

-0.2469875

LogD (pH = 7.4)

3.608453

Log P

4.107322

Molar Refractivity

171.8958

Polarizability

60.558548

Polar Surface Area

45.81

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

hodgkinsine

Synonyms

Hodgkinsine

IUPAC name

(3aR,8aR)-7-[(3aR,8aR)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

Names and Identifiers

Registration numbers

CAS Number

18210-71-4

PubChem CID

442105

Wikipedia Title

Hodgkinsine

Chemspider ID

PubChem SID

162224723

Registration numbers