(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid

C26H21N3O7S — CID 10506125

About (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid (PubChem CID 10506125) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
• PubChem CID: 10506125
• Molecular Formula: C26H21N3O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.11
• IUPAC Name: (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
• SMILES: COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H21N3O7S/c1-36-20-11-7-17(8-12-20)6-9-18-10-13-21(15-25(18)29(32)33)37(34,35)28-24(26(30)31)14-19-16-27-23-5-3-2-4-22(19)23/h2-5,7-8,10-13,15-16,24,27-28H,14H2,1H3,(H,30,31)/t24-/m1/s1
• InChIKey: YOMOCOIGEKGJBP-XMMPIXPASA-N
• XLogP: 3.46
• TPSA: 151.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid (CID 10506125) is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid is COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid?

The InChIKey is YOMOCOIGEKGJBP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-36-20-11-7-17(8-12-20)6-9-18-10-13-21(15-25(18)29(32)33)37(34,35)28-24(26(30)31)14-19-16-27-23-5-3-2-4-22(19)23/h2-5,7-8,10-13,15-16,24,27-28H,14H2,1H3,(H,30,31)/t24-/m1/s1.

What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid?

(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10506125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).