4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid

C30H31N3O6 — CID 18709617

About 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid

4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 18709617) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
• PubChem CID: 18709617
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
• SMILES: COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(=O)O)cc1)C(C)=O
• InChI: InChI=1S/C30H31N3O6/c1-20(34)33(17-22-7-3-6-10-28(22)38-2)18-24(15-23-16-31-27-9-5-4-8-26(23)27)32-29(35)19-39-25-13-11-21(12-14-25)30(36)37/h3-14,16,24,31H,15,17-19H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: CCUAYTZRWAMLQR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid (CID 18709617) is 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid.

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

The canonical SMILES for 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(=O)O)cc1)C(C)=O.

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

The InChIKey is CCUAYTZRWAMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-20(34)33(17-22-7-3-6-10-28(22)38-2)18-24(15-23-16-31-27-9-5-4-8-26(23)27)32-29(35)19-39-25-13-11-21(12-14-25)30(36)37/h3-14,16,24,31H,15,17-19H2,1-2H3,(H,32,35)(H,36,37).

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

4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 529.59 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 18709617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).