methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate

C22H23ClN2O3 — CID 110501319

IUPACmethyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
SMILESCCCCn1c(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c(C)c2ccccc21
InChIInChI=1S/C22H23ClN2O3/c1-4-5-12-25-19-9-7-6-8-16(19)14(2)20(25)21(26)24-18-13-15(22(27)28-3)10-11-17(18)23/h6-11,13H,4-5,12H2,1-3H3,(H,24,26)
InChIKeyUYURGFQZLJXNDR-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.44
Rot. Bonds6

About methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate

methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate (PubChem CID 110501319) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
PubChem CID110501319
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Namemethyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
SMILESCCCCn1c(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c(C)c2ccccc21
InChIInChI=1S/C22H23ClN2O3/c1-4-5-12-25-19-9-7-6-8-16(19)14(2)20(25)21(26)24-18-13-15(22(27)28-3)10-11-17(18)23/h6-11,13H,4-5,12H2,1-3H3,(H,24,26)
InChIKeyUYURGFQZLJXNDR-UHFFFAOYSA-N
XLogP5.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501339
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501276
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110503561
5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
CID 110501497
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110503547
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate (CID 110501319) is methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate is CCCCn1c(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c(C)c2ccccc21.
What is the InChIKey of methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate?
The InChIKey is UYURGFQZLJXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-5-12-25-19-9-7-6-8-16(19)14(2)20(25)21(26)24-18-13-15(22(27)28-3)10-11-17(18)23/h6-11,13H,4-5,12H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate?
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate has a molecular weight of 398.89 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 110501319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).