3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

C31H33ClN2O3S — CID 24938154

About 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24938154) has the molecular formula C31H33ClN2O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24938154
• Molecular Formula: C31H33ClN2O3S
• Molecular Weight: 549.14 g/mol
• Exact Mass: 548.19
• IUPAC Name: 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-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]c2ccc(CS)cc12
• InChI: InChI=1S/C31H33ClN2O3S/c1-2-3-7-25(21-9-11-22(12-10-21)31(37)33-15-14-29(35)36)30(23-5-4-6-24(32)17-23)27-18-34-28-13-8-20(19-38)16-26(27)28/h4-6,8-13,16-18,25,30,34,38H,2-3,7,14-15,19H2,1H3,(H,33,37)(H,35,36)
• InChIKey: MYOUSHDBAFAALH-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 82.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.14
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (CID 24938154) is 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-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]c2ccc(CS)cc12.

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

The InChIKey is MYOUSHDBAFAALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S/c1-2-3-7-25(21-9-11-22(12-10-21)31(37)33-15-14-29(35)36)30(23-5-4-6-24(32)17-23)27-18-34-28-13-8-20(19-38)16-26(27)28/h4-6,8-13,16-18,25,30,34,38H,2-3,7,14-15,19H2,1H3,(H,33,37)(H,35,36).

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

3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 549.14 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24938154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).