propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

C28H22N2O6S — CID 1367393

About propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 1367393) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
• PubChem CID: 1367393
• Molecular Formula: C28H22N2O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.12
• IUPAC Name: propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
• SMILES: Cc1oc2c(cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c3ccccc32)c1C(=O)OC(C)C
• InChI: InChI=1S/C28H22N2O6S/c1-14(2)35-28(32)24-15(3)36-26-17-8-5-4-7-16(17)22(13-20(24)26)30-37(33,34)23-12-11-21-25-18(23)9-6-10-19(25)27(31)29-21/h4-14,30H,1-3H3,(H,29,31)
• InChIKey: UGMUHULEEQJZOG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?

The IUPAC name of propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (CID 1367393) is propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?

The canonical SMILES for propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is Cc1oc2c(cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c3ccccc32)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?

The InChIKey is UGMUHULEEQJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-14(2)35-28(32)24-15(3)36-26-17-8-5-4-7-16(17)22(13-20(24)26)30-37(33,34)23-12-11-21-25-18(23)9-6-10-19(25)27(31)29-21/h4-14,30H,1-3H3,(H,29,31).

What are the key properties of propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?

propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 1367393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).