(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

C16H20N2O3 — CID 64563855

IUPAC(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCCCN1
InChIInChI=1S/C16H20N2O3/c19-15(12-7-2-1-5-9-17-12)18-13-8-4-3-6-11(13)10-14(18)16(20)21/h3-4,6,8,12,14,17H,1-2,5,7,9-10H2,(H,20,21)/t12?,14-/m0/s1
InChIKeyDOTFWHZUCBUDPJ-PYMCNQPYSA-N
MW288.35 g/mol
LogP1.56
Rot. Bonds2

About (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 64563855) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID64563855
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCCCN1
InChIInChI=1S/C16H20N2O3/c19-15(12-7-2-1-5-9-17-12)18-13-8-4-3-6-11(13)10-14(18)16(20)21/h3-4,6,8,12,14,17H,1-2,5,7,9-10H2,(H,20,21)/t12?,14-/m0/s1
InChIKeyDOTFWHZUCBUDPJ-PYMCNQPYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-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

(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 42587064
1-(4-cyclopentylpiperazine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 174565327
(2S)-1-(2-pyrrolidin-2-ylacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 61365066
1-(5-oxopiperazine-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 107435559
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143791
(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-piperidin-2-ylmethanone
CID 63522655
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
[4-(2-hydroxyphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 60937633
(2S)-1-(oxane-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 62760682
(2R)-1-(2-cyclohexylethoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 54307744

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (CID 64563855) is (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCCCN1.
What is the InChIKey of (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is DOTFWHZUCBUDPJ-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(12-7-2-1-5-9-17-12)18-13-8-4-3-6-11(13)10-14(18)16(20)21/h3-4,6,8,12,14,17H,1-2,5,7,9-10H2,(H,20,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 64563855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).