N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C29H31N3O4S — CID 3335860

About N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3335860) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• PubChem CID: 3335860
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• SMILES: COc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1OC
• InChI: InChI=1S/C29H31N3O4S/c1-35-25-13-12-21(18-26(25)36-2)14-15-30-28(33)20-37-27-19-32(24-11-7-6-10-23(24)27)17-16-31-29(34)22-8-4-3-5-9-22/h3-13,18-19H,14-17,20H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: QRRSNBJFRYTTHD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3335860) is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1OC.

What is the InChIKey of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The InChIKey is QRRSNBJFRYTTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-35-25-13-12-21(18-26(25)36-2)14-15-30-28(33)20-37-27-19-32(24-11-7-6-10-23(24)27)17-16-31-29(34)22-8-4-3-5-9-22/h3-13,18-19H,14-17,20H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3335860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).