ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate

C23H26N2O3 — CID 110501209

IUPACethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
SMILESCCCCn1c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(C)c2ccccc21
InChIInChI=1S/C23H26N2O3/c1-4-6-15-25-20-10-8-7-9-19(20)16(3)21(25)22(26)24-18-13-11-17(12-14-18)23(27)28-5-2/h7-14H,4-6,15H2,1-3H3,(H,24,26)
InChIKeyWMFFLZMSDWARLQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.18
Rot. Bonds7

About ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate

ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate (PubChem CID 110501209) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
PubChem CID110501209
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
SMILESCCCCn1c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(C)c2ccccc21
InChIInChI=1S/C23H26N2O3/c1-4-6-15-25-20-10-8-7-9-19(20)16(3)21(25)22(26)24-18-13-11-17(12-14-18)23(27)28-5-2/h7-14H,4-6,15H2,1-3H3,(H,24,26)
InChIKeyWMFFLZMSDWARLQ-UHFFFAOYSA-N
XLogP5.18
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.18
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

2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501276
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398
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
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
ethyl 4-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501627
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate (CID 110501209) is ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate is CCCCn1c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(C)c2ccccc21.
What is the InChIKey of ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
The InChIKey is WMFFLZMSDWARLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-6-15-25-20-10-8-7-9-19(20)16(3)21(25)22(26)24-18-13-11-17(12-14-18)23(27)28-5-2/h7-14H,4-6,15H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate?
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate has a molecular weight of 378.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 110501209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).