2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine

C27H33ClN4O4S — CID 69427822

About 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine

2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine (PubChem CID 69427822) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine.

Molecular Properties

• Compound Name: 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine
• PubChem CID: 69427822
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine
• SMILES: CCCCCC(N)Cl.Nc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12
• InChI: InChI=1S/C21H19N3O4S.C6H14ClN/c22-17-9-10-20(16-7-2-1-6-15(16)17)29(27,28)24-19(21(25)26)11-13-12-23-18-8-4-3-5-14(13)18;1-2-3-4-5-6(7)8/h1-10,12,19,23-24H,11,22H2,(H,25,26);6H,2-5,8H2,1H3
• InChIKey: VHTJUQMUDSEDIM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 151.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine?

The IUPAC name of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine (CID 69427822) is 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine.

What is the SMILES notation for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine?

The canonical SMILES for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine is CCCCCC(N)Cl.Nc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12.

What is the InChIKey of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine?

The InChIKey is VHTJUQMUDSEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S.C6H14ClN/c22-17-9-10-20(16-7-2-1-6-15(16)17)29(27,28)24-19(21(25)26)11-13-12-23-18-8-4-3-5-14(13)18;1-2-3-4-5-6(7)8/h1-10,12,19,23-24H,11,22H2,(H,25,26);6H,2-5,8H2,1H3.

What are the key properties of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine?

2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine has a molecular weight of 545.11 g/mol, XLogP of 4.97, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine is sourced from PubChem (CID 69427822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).