2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide

C30H27ClF4N2O2S — CID 146590107

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESO=C(NC(CO)c1ccc(SC2CC2)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2CCF
InChIInChI=1S/C30H27ClF4N2O2S/c31-22-5-1-19(26(16-22)30(33,34)35)14-23-15-21-13-20(4-10-28(21)37(23)12-11-32)29(39)36-27(17-38)18-2-6-24(7-3-18)40-25-8-9-25/h1-7,10,13,15-16,25,27,38H,8-9,11-12,14,17H2,(H,36,39)
InChIKeyFBAPRVVAYHIZJC-UHFFFAOYSA-N
MW591.07 g/mol
LogP7.59
Rot. Bonds10

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 146590107) has the molecular formula C30H27ClF4N2O2S and a molecular weight of 591.07 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID146590107
Molecular FormulaC30H27ClF4N2O2S
Molecular Weight591.07 g/mol
Exact Mass590.14
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESO=C(NC(CO)c1ccc(SC2CC2)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2CCF
InChIInChI=1S/C30H27ClF4N2O2S/c31-22-5-1-19(26(16-22)30(33,34)35)14-23-15-21-13-20(4-10-28(21)37(23)12-11-32)29(39)36-27(17-38)18-2-6-24(7-3-18)40-25-8-9-25/h1-7,10,13,15-16,25,27,38H,8-9,11-12,14,17H2,(H,36,39)
InChIKeyFBAPRVVAYHIZJC-UHFFFAOYSA-N
XLogP7.59
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
CID 175606423
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentadeuterioethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 154995517
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide
CID 138475724
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
CID 138475669
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
CID 137403513
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
CID 151020251
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 146550302
2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol
CID 150752517
2-[(4-chloro-2-methylphenyl)methyl]-1-(2,2-dideuterio-2-fluoroethyl)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide;2-[(4-chloro-2-methylphenyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetradeuterio-2-hydroxyethyl)indole-5-carboxamide;2-[(4-chloro-2-methylphenyl)methyl]-1-(2-fluoroethyl)-N-[(1R)-2-hydroxy-1-[5-(1,1,2,2,2-pentadeuterioethylsulfonyl)-2-pyridinyl]ethyl]indole-5-carboxamide;1-(2-fluoroethyl)-2-[(4-fluoro-2-methylphenyl)methyl]-N-[(1R)-2-hydroxy-1-[5-(1,1,2,2,2-pentadeuterioethylsulfonyl)-2-pyridinyl]ethyl]indole-5-carboxamide;1-(2-fluoroethyl)-2-[(4-fluoro-2-methylphenyl)methyl]-N-[(1R)-2-hydroxy-1-[4-(trideuteriomethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 159164522
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 110004599

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (CID 146590107) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is O=C(NC(CO)c1ccc(SC2CC2)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2CCF.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is FBAPRVVAYHIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N2O2S/c31-22-5-1-19(26(16-22)30(33,34)35)14-23-15-21-13-20(4-10-28(21)37(23)12-11-32)29(39)36-27(17-38)18-2-6-24(7-3-18)40-25-8-9-25/h1-7,10,13,15-16,25,27,38H,8-9,11-12,14,17H2,(H,36,39).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 591.07 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 146590107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).