3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H26Cl3F3N2O3 — CID 46240694

About 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46240694) has the molecular formula C30H26Cl3F3N2O3 and a molecular weight of 625.90 g/mol. Its IUPAC name is 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46240694
• Molecular Formula: C30H26Cl3F3N2O3
• Molecular Weight: 625.90 g/mol
• Exact Mass: 624.10
• IUPAC Name: 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1C(F)(F)F)c1c[nH]c2c(Cl)cc(Cl)cc12
• InChI: InChI=1S/C30H26Cl3F3N2O3/c1-2-3-20(16-4-6-17(7-5-16)29(41)37-11-10-26(39)40)27(21-9-8-18(31)13-24(21)30(34,35)36)23-15-38-28-22(23)12-19(32)14-25(28)33/h4-9,12-15,20,27,38H,2-3,10-11H2,1H3,(H,37,41)(H,39,40)
• InChIKey: LSTVMXOOZQBYAK-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.90
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46240694) is 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1C(F)(F)F)c1c[nH]c2c(Cl)cc(Cl)cc12.

What is the InChIKey of 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is LSTVMXOOZQBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3F3N2O3/c1-2-3-20(16-4-6-17(7-5-16)29(41)37-11-10-26(39)40)27(21-9-8-18(31)13-24(21)30(34,35)36)23-15-38-28-22(23)12-19(32)14-25(28)33/h4-9,12-15,20,27,38H,2-3,10-11H2,1H3,(H,37,41)(H,39,40).

What are the key properties of 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 625.90 g/mol, XLogP of 9.07, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46240694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).