(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C31H24N2O6S — CID 3825894

About (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 3825894) has the molecular formula C31H24N2O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
• PubChem CID: 3825894
• Molecular Formula: C31H24N2O6S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.14
• IUPAC Name: (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
• InChI: InChI=1S/C31H24N2O6S/c1-19-10-13-22(14-11-19)40(36,37)33-28(16-20-18-32-27-9-5-4-6-23(20)27)31(35)38-21-12-15-25-24-7-2-3-8-26(24)30(34)39-29(25)17-21/h2-15,17-18,28,32-33H,16H2,1H3
• InChIKey: DDWNKEWOBBYLQU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 118.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?

The IUPAC name of (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 3825894) is (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?

The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1.

What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?

The InChIKey is DDWNKEWOBBYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6S/c1-19-10-13-22(14-11-19)40(36,37)33-28(16-20-18-32-27-9-5-4-6-23(20)27)31(35)38-21-12-15-25-24-7-2-3-8-26(24)30(34)39-29(25)17-21/h2-15,17-18,28,32-33H,16H2,1H3.

What are the key properties of (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?

(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 552.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).