N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C27H23F3N2O4S — CID 166596601

IUPACN-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C27H23F3N2O4S/c1-36-20-11-9-18(10-12-20)24-22-7-2-3-8-23(22)32(16-17-5-4-6-19(15-17)27(28,29)30)25(24)26(33)31-37(34,35)21-13-14-21/h2-12,15,21H,13-14,16H2,1H3,(H,31,33)
InChIKeyZHDYVVJKZQKPBS-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.61
Rot. Bonds7

About N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 166596601) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID166596601
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC NameN-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C27H23F3N2O4S/c1-36-20-11-9-18(10-12-20)24-22-7-2-3-8-23(22)32(16-17-5-4-6-19(15-17)27(28,29)30)25(24)26(33)31-37(34,35)21-13-14-21/h2-12,15,21H,13-14,16H2,1H3,(H,31,33)
InChIKeyZHDYVVJKZQKPBS-UHFFFAOYSA-N
XLogP5.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 166596601) is N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is COc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is ZHDYVVJKZQKPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c1-36-20-11-9-18(10-12-20)24-22-7-2-3-8-23(22)32(16-17-5-4-6-19(15-17)27(28,29)30)25(24)26(33)31-37(34,35)21-13-14-21/h2-12,15,21H,13-14,16H2,1H3,(H,31,33).
What are the key properties of N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 166596601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).