N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C29H29F3N2O3S — CID 130432669

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-4-38(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-27-23(15-22)17-24(34(27)19(2)3)16-21-7-5-6-8-26(21)29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35)
InChIKeyAMIMVJLEVLGRCE-UHFFFAOYSA-N
MW542.62 g/mol
LogP6.56
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 130432669) has the molecular formula C29H29F3N2O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID130432669
Molecular FormulaC29H29F3N2O3S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-4-38(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-27-23(15-22)17-24(34(27)19(2)3)16-21-7-5-6-8-26(21)29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35)
InChIKeyAMIMVJLEVLGRCE-UHFFFAOYSA-N
XLogP6.56
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 130432669) is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C(F)(F)F)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is AMIMVJLEVLGRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3S/c1-4-38(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-27-23(15-22)17-24(34(27)19(2)3)16-21-7-5-6-8-26(21)29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 130432669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).