1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid

C21H20N2O6 — CID 139670856

IUPAC1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid
SMILESO=C(O)CCCOc1ccccc1NC(=O)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20N2O6/c24-19(13-23-10-9-14-12-15(21(27)28)7-8-17(14)23)22-16-4-1-2-5-18(16)29-11-3-6-20(25)26/h1-2,4-5,7-10,12H,3,6,11,13H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyAJUCDUPZHJEDLN-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.22
Rot. Bonds9

About 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid

1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid (PubChem CID 139670856) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid
PubChem CID139670856
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid
SMILESO=C(O)CCCOc1ccccc1NC(=O)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20N2O6/c24-19(13-23-10-9-14-12-15(21(27)28)7-8-17(14)23)22-16-4-1-2-5-18(16)29-11-3-6-20(25)26/h1-2,4-5,7-10,12H,3,6,11,13H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyAJUCDUPZHJEDLN-UHFFFAOYSA-N
XLogP3.22
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-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

12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
1-[2-(cyclopentylamino)-2-oxoethyl]indole-5-carboxylic acid
CID 63748060
4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid
CID 54354817
4-[2-(1H-indole-5-carbonylamino)phenoxy]butanoic acid
CID 139632495
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914
4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 67754258
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843
4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 67759214
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
N-(2-ethoxy-4-methylphenyl)-2-indol-1-ylacetamide
CID 87047149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid?
The IUPAC name of 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid (CID 139670856) is 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid is O=C(O)CCCOc1ccccc1NC(=O)Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid?
The InChIKey is AJUCDUPZHJEDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-19(13-23-10-9-14-12-15(21(27)28)7-8-17(14)23)22-16-4-1-2-5-18(16)29-11-3-6-20(25)26/h1-2,4-5,7-10,12H,3,6,11,13H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid?
1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-carboxypropoxy)anilino]-2-oxoethyl]indole-5-carboxylic acid is sourced from PubChem (CID 139670856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).