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

C28H35N3O4S — CID 20902656

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide (PubChem CID 20902656) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
• PubChem CID: 20902656
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
• SMILES: COc1ccc(CCNC(=O)CSc2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1OC
• InChI: InChI=1S/C28H35N3O4S/c1-20-11-14-30(15-12-20)28(33)18-31-17-26(22-6-4-5-7-23(22)31)36-19-27(32)29-13-10-21-8-9-24(34-2)25(16-21)35-3/h4-9,16-17,20H,10-15,18-19H2,1-3H3,(H,29,32)
• InChIKey: UZDBLNGTWPNWBM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide (CID 20902656) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The InChIKey is UZDBLNGTWPNWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-20-11-14-30(15-12-20)28(33)18-31-17-26(22-6-4-5-7-23(22)31)36-19-27(32)29-13-10-21-8-9-24(34-2)25(16-21)35-3/h4-9,16-17,20H,10-15,18-19H2,1-3H3,(H,29,32).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide has a molecular weight of 509.67 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 20902656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).