2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid

C21H22N2O3 — CID 110501763

IUPAC2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
SMILESCCc1ccc2c(c1)c(C)c(C(=O)Nc1ccccc1C(=O)O)n2CC
InChIInChI=1S/C21H22N2O3/c1-4-14-10-11-18-16(12-14)13(3)19(23(18)5-2)20(24)22-17-9-7-6-8-15(17)21(25)26/h6-12H,4-5H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWSXXDSDKJMRMOH-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.48
Rot. Bonds5

About 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid

2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid (PubChem CID 110501763) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
PubChem CID110501763
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
SMILESCCc1ccc2c(c1)c(C)c(C(=O)Nc1ccccc1C(=O)O)n2CC
InChIInChI=1S/C21H22N2O3/c1-4-14-10-11-18-16(12-14)13(3)19(23(18)5-2)20(24)22-17-9-7-6-8-15(17)21(25)26/h6-12H,4-5H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWSXXDSDKJMRMOH-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,5-diethyl-N-(2-methoxyphenyl)-3-methylindole-2-carboxamide
CID 110501729
N-(2-ethoxyphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501681
1,5-diethyl-3-methyl-N-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501721
N-(2,4-dimethylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501710
3-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501677
N-(2-bromo-4-methylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501795
N-(4-chloro-2-methylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501629
N-(4-bromophenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501716
1,5-diethyl-3-methyl-N-pyridin-3-ylindole-2-carboxamide
CID 110501801
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497523
ethyl 4-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501627
1,5-diethyl-N-(2-hydroxypropyl)-3-methylindole-2-carboxamide
CID 110497470

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid (CID 110501763) is 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid is CCc1ccc2c(c1)c(C)c(C(=O)Nc1ccccc1C(=O)O)n2CC.
What is the InChIKey of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid?
The InChIKey is WSXXDSDKJMRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-14-10-11-18-16(12-14)13(3)19(23(18)5-2)20(24)22-17-9-7-6-8-15(17)21(25)26/h6-12H,4-5H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid?
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 110501763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).