5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid

C20H19ClN2O4 — CID 110501497

IUPAC5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
SMILESCCn1c(C(=O)Nc2cc(OC)c(C(=O)O)cc2Cl)c(C)c2ccccc21
InChIInChI=1S/C20H19ClN2O4/c1-4-23-16-8-6-5-7-12(16)11(2)18(23)19(24)22-15-10-17(27-3)13(20(25)26)9-14(15)21/h5-10H,4H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDLEFDKXWHUBOAM-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.58
Rot. Bonds5

About 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid

5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid (PubChem CID 110501497) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
PubChem CID110501497
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
SMILESCCn1c(C(=O)Nc2cc(OC)c(C(=O)O)cc2Cl)c(C)c2ccccc21
InChIInChI=1S/C20H19ClN2O4/c1-4-23-16-8-6-5-7-12(16)11(2)18(23)19(24)22-15-10-17(27-3)13(20(25)26)9-14(15)21/h5-10H,4H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDLEFDKXWHUBOAM-UHFFFAOYSA-N
XLogP4.58
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501483
N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501443
5-chloro-2-methoxy-4-[(2-propylimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoic acid
CID 110660004
1,5-diethyl-N-(2-methoxyphenyl)-3-methylindole-2-carboxamide
CID 110501729
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501763
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
N-(5-chloro-2-methoxyphenyl)-1,3-dimethylindole-2-carboxamide
CID 113204438
5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501339
5-chloro-2-methoxy-4-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 45429945
4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
CID 91687091

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid (CID 110501497) is 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid is CCn1c(C(=O)Nc2cc(OC)c(C(=O)O)cc2Cl)c(C)c2ccccc21.
What is the InChIKey of 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid?
The InChIKey is DLEFDKXWHUBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-4-23-16-8-6-5-7-12(16)11(2)18(23)19(24)22-15-10-17(27-3)13(20(25)26)9-14(15)21/h5-10H,4H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid?
5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid has a molecular weight of 386.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 110501497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).