3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C38H33N3O4 — CID 69431412

About 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69431412) has the molecular formula C38H33N3O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69431412
• Molecular Formula: C38H33N3O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.25
• IUPAC Name: 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1c[nH]c2ccccc12)c1cccc2ccccc12
• InChI: InChI=1S/C38H33N3O4/c1-40(35-20-10-12-26-11-2-3-14-29(26)35)37(44)32-17-6-4-15-30(32)31-16-5-7-18-33(31)38(45)41(24-22-36(42)43)23-21-27-25-39-34-19-9-8-13-28(27)34/h2-20,25,39H,21-24H2,1H3,(H,42,43)
• InChIKey: VFMHBFANTYBYFH-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69431412) is 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1c[nH]c2ccccc12)c1cccc2ccccc12.

What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is VFMHBFANTYBYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O4/c1-40(35-20-10-12-26-11-2-3-14-29(26)35)37(44)32-17-6-4-15-30(32)31-16-5-7-18-33(31)38(45)41(24-22-36(42)43)23-21-27-25-39-34-19-9-8-13-28(27)34/h2-20,25,39H,21-24H2,1H3,(H,42,43).

What are the key properties of 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).