1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide

C29H27F3N2O2S — CID 145369014

IUPAC1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H27F3N2O2S/c1-2-37-26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-24(34(27)23-8-9-23)15-19-3-10-25(11-4-19)36-29(30,31)32/h3-7,10-14,16-17,23H,2,8-9,15,18H2,1H3,(H,33,35)
InChIKeyDHGRZQSDUWQATE-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.51
Rot. Bonds9

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

1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 145369014) has the molecular formula C29H27F3N2O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
PubChem CID145369014
Molecular FormulaC29H27F3N2O2S
Molecular Weight524.61 g/mol
Exact Mass524.17
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H27F3N2O2S/c1-2-37-26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-24(34(27)23-8-9-23)15-19-3-10-25(11-4-19)36-29(30,31)32/h3-7,10-14,16-17,23H,2,8-9,15,18H2,1H3,(H,33,35)
InChIKeyDHGRZQSDUWQATE-UHFFFAOYSA-N
XLogP7.51
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432725
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
CID 137399851
N-[(1,2-dimethylindol-5-yl)methyl]-4-methoxybenzamide
CID 4278748
1-Benzyl-N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025834
1-Benzyl-2,3-dimethyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-indole-5-carboxamide
CID 16025863
4-[2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indol-5-yl]benzamide
CID 44142428
N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 155566789
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 91819662
(R)-2-(4-(difluoromethoxy)benzyl)-1-ethyl-N-(1-(5-(ethylsulfonyl)pyridin-2-yl)-2-hydroxyethyl)-1H-indole-5-carboxamide
CID 135298214
6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 155294430
4-Methoxy-N-{2-[3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}benzamide
CID 4159099

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide (CID 145369014) is 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
The InChIKey is DHGRZQSDUWQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2S/c1-2-37-26-12-5-20(6-13-26)18-33-28(35)21-7-14-27-22(16-21)17-24(34(27)23-8-9-23)15-19-3-10-25(11-4-19)36-29(30,31)32/h3-7,10-14,16-17,23H,2,8-9,15,18H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide?
1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 145369014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).