N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

C29H32N2O2S — CID 145369157

IUPACN-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O2S/c1-5-34(33)27-13-10-23(11-14-27)19-30-29(32)24-12-15-28-25(17-24)18-26(31(28)20(2)3)16-22-8-6-21(4)7-9-22/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,30,32)
InChIKeyQDYNYRHIXOCBQH-UHFFFAOYSA-N
MW472.65 g/mol
LogP6.18
Rot. Bonds8

About N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 145369157) has the molecular formula C29H32N2O2S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID145369157
Molecular FormulaC29H32N2O2S
Molecular Weight472.65 g/mol
Exact Mass472.22
IUPAC NameN-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O2S/c1-5-34(33)27-13-10-23(11-14-27)19-30-29(32)24-12-15-28-25(17-24)18-26(31(28)20(2)3)16-22-8-6-21(4)7-9-22/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,30,32)
InChIKeyQDYNYRHIXOCBQH-UHFFFAOYSA-N
XLogP6.18
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432946
2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
N-[(4-ethylsulfinylphenyl)methyl]-3-fluoro-4-pyrrolidin-1-ylbenzamide
CID 166646443
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
1-cyclopropyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 145369097
N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369042

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 145369157) is N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is QDYNYRHIXOCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2S/c1-5-34(33)27-13-10-23(11-14-27)19-30-29(32)24-12-15-28-25(17-24)18-26(31(28)20(2)3)16-22-8-6-21(4)7-9-22/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,30,32).
What are the key properties of N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 472.65 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 145369157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).