6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid

C21H20N2O6 — CID 141014161

IUPAC6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid
SMILESCCOC(=O)C(=O)Nc1cc2c(ccn2Cc2cccc(OC)c2)cc1C(=O)O
InChIInChI=1S/C21H20N2O6/c1-3-29-21(27)19(24)22-17-11-18-14(10-16(17)20(25)26)7-8-23(18)12-13-5-4-6-15(9-13)28-2/h4-11H,3,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyKSSZGAIGMXPQHH-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.90
Rot. Bonds6

About 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid

6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid (PubChem CID 141014161) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid
PubChem CID141014161
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid
SMILESCCOC(=O)C(=O)Nc1cc2c(ccn2Cc2cccc(OC)c2)cc1C(=O)O
InChIInChI=1S/C21H20N2O6/c1-3-29-21(27)19(24)22-17-11-18-14(10-16(17)20(25)26)7-8-23(18)12-13-5-4-6-15(9-13)28-2/h4-11H,3,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyKSSZGAIGMXPQHH-UHFFFAOYSA-N
XLogP2.90
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]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

ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
N-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382606
2-[[2-(3-methoxyphenyl)acetyl]amino]-5-methylbenzoic acid
CID 43823093
1-[(3-methoxyphenyl)methyl]-7-methylindole
CID 123473530
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
(2S,4S)-N-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120640767
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate
CID 69157945

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid (CID 141014161) is 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid is CCOC(=O)C(=O)Nc1cc2c(ccn2Cc2cccc(OC)c2)cc1C(=O)O.
What is the InChIKey of 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid?
The InChIKey is KSSZGAIGMXPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-29-21(27)19(24)22-17-11-18-14(10-16(17)20(25)26)7-8-23(18)12-13-5-4-6-15(9-13)28-2/h4-11H,3,12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid?
6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxy-2-oxoacetyl)amino]-1-[(3-methoxyphenyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 141014161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).