(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H28N2O3 — CID 125119012

IUPAC(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H28N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-14-8-4-3-7-13(14)11-15(19)17(21)22/h13-15H,1-12H2,(H,21,22)/t13-,14+,15-/m0/s1
InChIKeyZLEHVMGDAQQKLO-ZNMIVQPWSA-N
MW308.42 g/mol
LogP2.11
Rot. Bonds3

About (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125119012) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125119012
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H28N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-14-8-4-3-7-13(14)11-15(19)17(21)22/h13-15H,1-12H2,(H,21,22)/t13-,14+,15-/m0/s1
InChIKeyZLEHVMGDAQQKLO-ZNMIVQPWSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470917
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149638
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79172670
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125119012) is (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N1CCCCCC1.
What is the InChIKey of (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZLEHVMGDAQQKLO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H28N2O3/c20-16(18-9-5-1-2-6-10-18)12-19-14-8-4-3-7-13(14)11-15(19)17(21)22/h13-15H,1-12H2,(H,21,22)/t13-,14+,15-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).