N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide

C32H34F3N3O5S — CID 10031940

IUPACN-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
SMILESCCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F
InChIInChI=1S/C32H34F3N3O5S/c1-5-21(17-32(33,34)35)18-36-30(39)23-12-13-27-26(15-23)25(19-38(27)3)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-20(29)2/h6-13,15-16,19,21H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyZTNRAGBWBBQUCW-UHFFFAOYSA-N
MW629.70 g/mol
LogP5.91
Rot. Bonds11

About N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide

N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide (PubChem CID 10031940) has the molecular formula C32H34F3N3O5S and a molecular weight of 629.70 g/mol. Its IUPAC name is N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
PubChem CID10031940
Molecular FormulaC32H34F3N3O5S
Molecular Weight629.70 g/mol
Exact Mass629.22
IUPAC NameN-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
SMILESCCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F
InChIInChI=1S/C32H34F3N3O5S/c1-5-21(17-32(33,34)35)18-36-30(39)23-12-13-27-26(15-23)25(19-38(27)3)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-20(29)2/h6-13,15-16,19,21H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyZTNRAGBWBBQUCW-UHFFFAOYSA-N
XLogP5.91
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5717
CID 5717
CID 204056
CID 204056
CID 9986282
CID 9986282
CID 14626857
CID 14626857
CID 14753014
CID 14753014
CID 9853580
CID 9853580
CID 14626814
CID 14626814
CID 14626816
CID 14626816
CID 14626819
CID 14626819
CID 14626858
CID 14626858
CID 14626863
CID 14626863
CID 14753021
CID 14753021

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The IUPAC name of N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide (CID 10031940) is N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide.
What is the SMILES notation for N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The canonical SMILES for N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide is CCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F.
What is the InChIKey of N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The InChIKey is ZTNRAGBWBBQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5S/c1-5-21(17-32(33,34)35)18-36-30(39)23-12-13-27-26(15-23)25(19-38(27)3)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-20(29)2/h6-13,15-16,19,21H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40).
What are the key properties of N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4,4,4-trifluorobutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 10031940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).