N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

C28H30N2O3S — CID 3653922

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C28H30N2O3S/c1-20-8-10-22(11-9-20)17-30-18-27(23-6-4-5-7-24(23)30)34-19-28(31)29-15-14-21-12-13-25(32-2)26(16-21)33-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,29,31)
InChIKeyGKCXVTGXJQRMTK-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.47
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 3653922) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
PubChem CID3653922
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C28H30N2O3S/c1-20-8-10-22(11-9-20)17-30-18-27(23-6-4-5-7-24(23)30)34-19-28(31)29-15-14-21-12-13-25(32-2)26(16-21)33-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,29,31)
InChIKeyGKCXVTGXJQRMTK-UHFFFAOYSA-N
XLogP5.47
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3335860
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902656
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4549920
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (CID 3653922) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The InChIKey is GKCXVTGXJQRMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-20-8-10-22(11-9-20)17-30-18-27(23-6-4-5-7-24(23)30)34-19-28(31)29-15-14-21-12-13-25(32-2)26(16-21)33-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 474.63 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 3653922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).