N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide

C33H31N3O6S — CID 10304096

About N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide (PubChem CID 10304096) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide
• PubChem CID: 10304096
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)c3cn(C)c4ccccc34)cc1)C2
• InChI: InChI=1S/C33H31N3O6S/c1-4-41-30-24-11-6-7-12-25(24)31(42-5-2)29-27(30)19-36(33(29)38)22-16-14-21(15-17-22)20-43(39,40)34-32(37)26-18-35(3)28-13-9-8-10-23(26)28/h6-18H,4-5,19-20H2,1-3H3,(H,34,37)
• InChIKey: GJRXZNWSCXQEPW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide?

The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide (CID 10304096) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide.

What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide?

The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)c3cn(C)c4ccccc34)cc1)C2.

What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide?

The InChIKey is GJRXZNWSCXQEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-4-41-30-24-11-6-7-12-25(24)31(42-5-2)29-27(30)19-36(33(29)38)22-16-14-21(15-17-22)20-43(39,40)34-32(37)26-18-35(3)28-13-9-8-10-23(26)28/h6-18H,4-5,19-20H2,1-3H3,(H,34,37).

What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide?

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 10304096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).