2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide

C32H36N4O5 — CID 18709653

About 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide

2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide (PubChem CID 18709653) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide
• PubChem CID: 18709653
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
• InChI: InChI=1S/C32H36N4O5/c1-22(37)36(19-24-8-4-7-11-30(24)40-3)20-26(17-25-18-34-29-10-6-5-9-28(25)29)35-32(39)21-41-27-14-12-23(13-15-27)16-31(38)33-2/h4-15,18,26,34H,16-17,19-21H2,1-3H3,(H,33,38)(H,35,39)
• InChIKey: UXINCHWZGSXQLB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide?

The IUPAC name of 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide (CID 18709653) is 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1.

What is the InChIKey of 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide?

The InChIKey is UXINCHWZGSXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-22(37)36(19-24-8-4-7-11-30(24)40-3)20-26(17-25-18-34-29-10-6-5-9-28(25)29)35-32(39)21-41-27-14-12-23(13-15-27)16-31(38)33-2/h4-15,18,26,34H,16-17,19-21H2,1-3H3,(H,33,38)(H,35,39).

What are the key properties of 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide?

2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide has a molecular weight of 556.66 g/mol, XLogP of 3.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide is sourced from PubChem (CID 18709653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).