3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

C29H32N2OS — CID 20900094

IUPAC3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1
InChIInChI=1S/C29H32N2OS/c1-21-8-9-22(2)25(18-21)20-31-19-24(27-6-4-5-7-28(27)31)12-15-29(32)30-17-16-23-10-13-26(33-3)14-11-23/h4-11,13-14,18-19H,12,15-17,20H2,1-3H3,(H,30,32)
InChIKeyLMTJPUOMKOTKMH-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.32
Rot. Bonds9

About 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (PubChem CID 20900094) has the molecular formula C29H32N2OS and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
PubChem CID20900094
Molecular FormulaC29H32N2OS
Molecular Weight456.66 g/mol
Exact Mass456.22
IUPAC Name3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1
InChIInChI=1S/C29H32N2OS/c1-21-8-9-22(2)25(18-21)20-31-19-24(27-6-4-5-7-28(27)31)12-15-29(32)30-17-16-23-10-13-26(33-3)14-11-23/h4-11,13-14,18-19H,12,15-17,20H2,1-3H3,(H,30,32)
InChIKeyLMTJPUOMKOTKMH-UHFFFAOYSA-N
XLogP6.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[(2-bromophenyl)methyl]-3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propanamide
CID 20900096
3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 20900099
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 20899970
N-cycloheptyl-3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propanamide
CID 20900075
N-butyl-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900041
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 4048962
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899940
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 20900039
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-(3-phenylpropyl)propanamide
CID 20899830
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 20899972
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899982

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The IUPAC name of 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (CID 20900094) is 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is CSc1ccc(CCNC(=O)CCc2cn(Cc3cc(C)ccc3C)c3ccccc23)cc1.
What is the InChIKey of 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The InChIKey is LMTJPUOMKOTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2OS/c1-21-8-9-22(2)25(18-21)20-31-19-24(27-6-4-5-7-28(27)31)12-15-29(32)30-17-16-23-10-13-26(33-3)14-11-23/h4-11,13-14,18-19H,12,15-17,20H2,1-3H3,(H,30,32).
What are the key properties of 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide has a molecular weight of 456.66 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is sourced from PubChem (CID 20900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).