4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid

C21H22N2O3 — CID 167983993

IUPAC4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-13(2)10-15-11-14(21(25)26)8-9-18(15)22-20(24)17-12-23(3)19-7-5-4-6-16(17)19/h4-9,11-13H,10H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyPGIZZULXWFJKEG-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.33
Rot. Bonds5

About 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid

4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid (PubChem CID 167983993) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid
PubChem CID167983993
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-13(2)10-15-11-14(21(25)26)8-9-18(15)22-20(24)17-12-23(3)19-7-5-4-6-16(17)19/h4-9,11-13H,10H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyPGIZZULXWFJKEG-UHFFFAOYSA-N
XLogP4.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid (CID 167983993) is 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid?
The InChIKey is PGIZZULXWFJKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)10-15-11-14(21(25)26)8-9-18(15)22-20(24)17-12-23(3)19-7-5-4-6-16(17)19/h4-9,11-13H,10H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid?
4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylindole-3-carbonyl)amino]-3-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 167983993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).