3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid

C30H28F4N2O3 — CID 46240697

About 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46240697) has the molecular formula C30H28F4N2O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46240697
• Molecular Formula: C30H28F4N2O3
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(F)c(F)c1)c1c[nH]c2c(F)cc(F)cc12
• InChI: InChI=1S/C30H28F4N2O3/c1-2-3-4-21(17-5-7-18(8-6-17)30(39)35-12-11-27(37)38)28(19-9-10-24(32)25(33)13-19)23-16-36-29-22(23)14-20(31)15-26(29)34/h5-10,13-16,21,28,36H,2-4,11-12H2,1H3,(H,35,39)(H,37,38)
• InChIKey: PPJBUFYZPKBDIO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 46240697) is 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(F)c(F)c1)c1c[nH]c2c(F)cc(F)cc12.

What is the InChIKey of 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is PPJBUFYZPKBDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O3/c1-2-3-4-21(17-5-7-18(8-6-17)30(39)35-12-11-27(37)38)28(19-9-10-24(32)25(33)13-19)23-16-36-29-22(23)14-20(31)15-26(29)34/h5-10,13-16,21,28,36H,2-4,11-12H2,1H3,(H,35,39)(H,37,38).

What are the key properties of 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 540.56 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46240697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).