1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C29H27F3N2O3S — CID 126522242

IUPAC1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H27F3N2O3S/c1-2-38(36,37)26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-25(34(27)24-10-11-24)15-19-3-8-23(9-4-19)29(30,31)32/h3-9,12-14,16-17,24H,2,10-11,15,18H2,1H3,(H,33,35)
InChIKeyRYLUWWIWEGLHDO-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.31
Rot. Bonds8

About 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 126522242) has the molecular formula C29H27F3N2O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID126522242
Molecular FormulaC29H27F3N2O3S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H27F3N2O3S/c1-2-38(36,37)26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-25(34(27)24-10-11-24)15-19-3-8-23(9-4-19)29(30,31)32/h3-9,12-14,16-17,24H,2,10-11,15,18H2,1H3,(H,33,35)
InChIKeyRYLUWWIWEGLHDO-UHFFFAOYSA-N
XLogP6.31
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
CID 175130623
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
CID 130432758
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 126558079
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 145369097
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 126522242) is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is RYLUWWIWEGLHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3S/c1-2-38(36,37)26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-25(34(27)24-10-11-24)15-19-3-8-23(9-4-19)29(30,31)32/h3-9,12-14,16-17,24H,2,10-11,15,18H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 126522242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).