1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H23N3O4 — CID 61203388

IUPAC1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-9(18)15-6-7-16-14(21)17-11-5-3-2-4-10(11)8-12(17)13(19)20/h10-12H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyPUADZSKFLCTHQL-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.55
Rot. Bonds4

About 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61203388) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61203388
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H23N3O4/c1-9(18)15-6-7-16-14(21)17-11-5-3-2-4-10(11)8-12(17)13(19)20/h10-12H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyPUADZSKFLCTHQL-UHFFFAOYSA-N
XLogP0.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-acetamidoethylcarbamoyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61203388) is 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)NCCNC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PUADZSKFLCTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9(18)15-6-7-16-14(21)17-11-5-3-2-4-10(11)8-12(17)13(19)20/h10-12H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61203388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).