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

C30H29F3N2O2S — CID 145369097

IUPAC1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(C(C)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C30H29F3N2O2S/c1-3-38(37)26-13-4-20(5-14-26)18-34-29(36)22-8-15-27-23(16-22)17-28(35(27)25-11-12-25)19(2)21-6-9-24(10-7-21)30(31,32)33/h4-10,13-17,19,25H,3,11-12,18H2,1-2H3,(H,34,36)
InChIKeyMSZIKGLKJRDUHZ-UHFFFAOYSA-N
MW538.64 g/mol
LogP7.20
Rot. Bonds8

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

1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (PubChem CID 145369097) has the molecular formula C30H29F3N2O2S and a molecular weight of 538.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
PubChem CID145369097
Molecular FormulaC30H29F3N2O2S
Molecular Weight538.64 g/mol
Exact Mass538.19
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(C(C)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C30H29F3N2O2S/c1-3-38(37)26-13-4-20(5-14-26)18-34-29(36)22-8-15-27-23(16-22)17-28(35(27)25-11-12-25)19(2)21-6-9-24(10-7-21)30(31,32)33/h4-10,13-17,19,25H,3,11-12,18H2,1-2H3,(H,34,36)
InChIKeyMSZIKGLKJRDUHZ-UHFFFAOYSA-N
XLogP7.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432946
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
N-[(4-ethylsulfinylphenyl)methyl]-3-fluoro-4-pyrrolidin-1-ylbenzamide
CID 166646443
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
CID 130432758
3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
4-(propan-2-ylsulfinylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71168865
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide (CID 145369097) is 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is CCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(C(C)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
The InChIKey is MSZIKGLKJRDUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2S/c1-3-38(37)26-13-4-20(5-14-26)18-34-29(36)22-8-15-27-23(16-22)17-28(35(27)25-11-12-25)19(2)21-6-9-24(10-7-21)30(31,32)33/h4-10,13-17,19,25H,3,11-12,18H2,1-2H3,(H,34,36).
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide?
1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide is sourced from PubChem (CID 145369097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).