2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

C29H32N2OS — CID 145369108

IUPAC2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(SC)cc3)ccc2n1C(C)C
InChIInChI=1S/C29H32N2OS/c1-5-22-8-6-7-9-23(22)17-26-18-25-16-24(12-15-28(25)31(26)20(2)3)29(32)30-19-21-10-13-27(33-4)14-11-21/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyUQNKTAUQDHLCSY-UHFFFAOYSA-N
MW456.66 g/mol
LogP7.03
Rot. Bonds8

About 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 145369108) has the molecular formula C29H32N2OS and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID145369108
Molecular FormulaC29H32N2OS
Molecular Weight456.66 g/mol
Exact Mass456.22
IUPAC Name2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(SC)cc3)ccc2n1C(C)C
InChIInChI=1S/C29H32N2OS/c1-5-22-8-6-7-9-23(22)17-26-18-25-16-24(12-15-28(25)31(26)20(2)3)29(32)30-19-21-10-13-27(33-4)14-11-21/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyUQNKTAUQDHLCSY-UHFFFAOYSA-N
XLogP7.03
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690
N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369042
N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
CID 145369079
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432946
3-iodo-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 47380861
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872954

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 145369108) is 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(SC)cc3)ccc2n1C(C)C.
What is the InChIKey of 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is UQNKTAUQDHLCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2OS/c1-5-22-8-6-7-9-23(22)17-26-18-25-16-24(12-15-28(25)31(26)20(2)3)29(32)30-19-21-10-13-27(33-4)14-11-21/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32).
What are the key properties of 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 456.66 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 145369108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).