CAS 96551-22-3|tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate|tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate|tert-butyl 3-(hydroxymethyl)indole-1-carboxylate|3-(Hydroxymethyl)-1H-indole,...

General Information

Structure

Molecular Formula

C₁₄H₁₇NO₃

Molecular Mass

247.28968

Exact Mass

247.12084341

Charge

InChI

InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3

InChIKey

OOVPQKQFSDFRFA-UHFFFAOYSA-N

Canonic Smiles

OCc1cn(c2c1cccc2)C(=O)OC(C)(C)C

Isomeric Smiles

n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)CO

Calculated Properties

JChem

Acid pKa

14.934219

H Acceptors

H Donor

LogD (pH = 5.5)

2.297718

LogD (pH = 7.4)

2.2977178

Log P

2.297718

Molar Refractivity

68.6599

Polarizability

27.941761

Polar Surface Area

51.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 3-(hydroxymethyl)indole-1-carboxylate

Synonyms

tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylatetert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate3-(Hydroxymethyl)-1H-indole, N-BOC protected1-Boc-3-Hydroxymethylindoletert-Butyl 3-(hydroxymethyl)indole-1-carboxylate3-Hydroxymethyl-1H-indole-1-carboxylic Acid tert-Butyl Ester3-Hydroxymethyl-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester

IUPAC name

tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID