1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid

C17H22N2O2 — CID 65069474

IUPAC1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
SMILESCn1cc(CN2CCCCCC2C(=O)O)c2ccccc21
InChIInChI=1S/C17H22N2O2/c1-18-11-13(14-7-4-5-8-15(14)18)12-19-10-6-2-3-9-16(19)17(20)21/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3,(H,20,21)
InChIKeyLPJDBBRSFUDYQI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.01
Rot. Bonds3

About 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid

1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid (PubChem CID 65069474) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
PubChem CID65069474
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
SMILESCn1cc(CN2CCCCCC2C(=O)O)c2ccccc21
InChIInChI=1S/C17H22N2O2/c1-18-11-13(14-7-4-5-8-15(14)18)12-19-10-6-2-3-9-16(19)17(20)21/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3,(H,20,21)
InChIKeyLPJDBBRSFUDYQI-UHFFFAOYSA-N
XLogP3.01
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-ethylindol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056473
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
(1S,11R)-9-methyl-2-[(1-methylindol-3-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199415
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201598
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
CID 65054375
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid (CID 65069474) is 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid is Cn1cc(CN2CCCCCC2C(=O)O)c2ccccc21.
What is the InChIKey of 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is LPJDBBRSFUDYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-18-11-13(14-7-4-5-8-15(14)18)12-19-10-6-2-3-9-16(19)17(20)21/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3,(H,20,21).
What are the key properties of 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid?
1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65069474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).