1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide

C21H21F3N2O — CID 110501236

IUPAC1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c2ccccc21
InChIInChI=1S/C21H21F3N2O/c1-3-4-12-26-18-11-6-5-10-17(18)14(2)19(26)20(27)25-16-9-7-8-15(13-16)21(22,23)24/h5-11,13H,3-4,12H2,1-2H3,(H,25,27)
InChIKeyAJQGZGPZOIXYKK-UHFFFAOYSA-N
MW374.41 g/mol
LogP6.02
Rot. Bonds5

About 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide

1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide (PubChem CID 110501236) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
PubChem CID110501236
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c2ccccc21
InChIInChI=1S/C21H21F3N2O/c1-3-4-12-26-18-11-6-5-10-17(18)14(2)19(26)20(27)25-16-9-7-8-15(13-16)21(22,23)24/h5-11,13H,3-4,12H2,1-2H3,(H,25,27)
InChIKeyAJQGZGPZOIXYKK-UHFFFAOYSA-N
XLogP6.02
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398
5-bromo-2-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501339
2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501276
1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501382
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110503547
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501443

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide?
The IUPAC name of 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide (CID 110501236) is 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide.
What is the SMILES notation for 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide?
The canonical SMILES for 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide is CCCCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c2ccccc21.
What is the InChIKey of 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide?
The InChIKey is AJQGZGPZOIXYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-3-4-12-26-18-11-6-5-10-17(18)14(2)19(26)20(27)25-16-9-7-8-15(13-16)21(22,23)24/h5-11,13H,3-4,12H2,1-2H3,(H,25,27).
What are the key properties of 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide?
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide has a molecular weight of 374.41 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide is sourced from PubChem (CID 110501236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).