3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

C30H30ClFN2O3 — CID 24938035

About 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24938035) has the molecular formula C30H30ClFN2O3 and a molecular weight of 521.03 g/mol. Its IUPAC name is 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24938035
• Molecular Formula: C30H30ClFN2O3
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1cccc(Cl)c1)c1c[nH]c2c(F)cccc12
• InChI: InChI=1S/C30H30ClFN2O3/c1-2-3-8-23(19-11-13-20(14-12-19)30(37)33-16-15-27(35)36)28(21-6-4-7-22(31)17-21)25-18-34-29-24(25)9-5-10-26(29)32/h4-7,9-14,17-18,23,28,34H,2-3,8,15-16H2,1H3,(H,33,37)(H,35,36)
• InChIKey: NGENHUJLUULBDU-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 24938035) is 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1cccc(Cl)c1)c1c[nH]c2c(F)cccc12.

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

The InChIKey is NGENHUJLUULBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O3/c1-2-3-8-23(19-11-13-20(14-12-19)30(37)33-16-15-27(35)36)28(21-6-4-7-22(31)17-21)25-18-34-29-24(25)9-5-10-26(29)32/h4-7,9-14,17-18,23,28,34H,2-3,8,15-16H2,1H3,(H,33,37)(H,35,36).

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

3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 521.03 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24938035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).