3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H30Cl2N2O4 — CID 24937661

About 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24937661) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24937661
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2c(Cl)c(Cl)ccc12
• InChI: InChI=1S/C30H30Cl2N2O4/c1-3-4-22(18-5-7-20(8-6-18)30(37)33-16-15-26(35)36)27(19-9-11-21(38-2)12-10-19)24-17-34-29-23(24)13-14-25(31)28(29)32/h5-14,17,22,27,34H,3-4,15-16H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: MBCGVTFZVOPKAW-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 24937661) is 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2c(Cl)c(Cl)ccc12.

What is the InChIKey of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is MBCGVTFZVOPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-3-4-22(18-5-7-20(8-6-18)30(37)33-16-15-26(35)36)27(19-9-11-21(38-2)12-10-19)24-17-34-29-23(24)13-14-25(31)28(29)32/h5-14,17,22,27,34H,3-4,15-16H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 553.49 g/mol, XLogP of 7.40, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24937661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).