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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Related Compounds

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N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-7-Carboxamide
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9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
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2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-di(propan-2-yl)-1H-indole-5-carboxamide
CID 44292977
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-6-Carboxamide
CID 76401547
N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
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CID 166635064
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 10886723
N-cyclopropylsulfonyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225632
N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226007
1-[(2,5-difluorophenyl)methyl]-5-ethyl-N-ethylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
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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).