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

C31H31F3N2O3S — CID 130432922

IUPAC1-cyclopentyl-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)n3C2CCCC2)cc1
InChIInChI=1S/C31H31F3N2O3S/c1-2-40(38,39)28-14-9-22(10-15-28)20-35-30(37)23-11-16-29-24(18-23)19-27(36(29)26-5-3-4-6-26)17-21-7-12-25(13-8-21)31(32,33)34/h7-16,18-19,26H,2-6,17,20H2,1H3,(H,35,37)
InChIKeyUNXZASJPPSJBDJ-UHFFFAOYSA-N
MW568.66 g/mol
LogP7.09
Rot. Bonds8

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

1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432922) has the molecular formula C31H31F3N2O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID130432922
Molecular FormulaC31H31F3N2O3S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC Name1-cyclopentyl-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)n3C2CCCC2)cc1
InChIInChI=1S/C31H31F3N2O3S/c1-2-40(38,39)28-14-9-22(10-15-28)20-35-30(37)23-11-16-29-24(18-23)19-27(36(29)26-5-3-4-6-26)17-21-7-12-25(13-8-21)31(32,33)34/h7-16,18-19,26H,2-6,17,20H2,1H3,(H,35,37)
InChIKeyUNXZASJPPSJBDJ-UHFFFAOYSA-N
XLogP7.09
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
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]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 130432922) is 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopentyl-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)n3C2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is UNXZASJPPSJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O3S/c1-2-40(38,39)28-14-9-22(10-15-28)20-35-30(37)23-11-16-29-24(18-23)19-27(36(29)26-5-3-4-6-26)17-21-7-12-25(13-8-21)31(32,33)34/h7-16,18-19,26H,2-6,17,20H2,1H3,(H,35,37).
What are the key properties of 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).