2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide

C21H19F3N2O — CID 175883504

IUPAC2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O/c1-12-14(3)26(11-15-5-4-6-17(9-15)21(22,23)24)19-8-7-16(10-18(12)19)13(2)20(25)27/h4-10H,2,11H2,1,3H3,(H2,25,27)
InChIKeyDILFJXOHCJMCMZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.82
Rot. Bonds4

About 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide

2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide (PubChem CID 175883504) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
PubChem CID175883504
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O/c1-12-14(3)26(11-15-5-4-6-17(9-15)21(22,23)24)19-8-7-16(10-18(12)19)13(2)20(25)27/h4-10H,2,11H2,1,3H3,(H2,25,27)
InChIKeyDILFJXOHCJMCMZ-UHFFFAOYSA-N
XLogP4.82
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155533929
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71112920
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
N-[(4-fluorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20876874

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide (CID 175883504) is 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide is C=C(C(N)=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide?
The InChIKey is DILFJXOHCJMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-12-14(3)26(11-15-5-4-6-17(9-15)21(22,23)24)19-8-7-16(10-18(12)19)13(2)20(25)27/h4-10H,2,11H2,1,3H3,(H2,25,27).
What are the key properties of 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide?
2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide has a molecular weight of 372.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 175883504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).