3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide

C26H19F2N3O2S — CID 89041218

About 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide

3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide (PubChem CID 89041218) has the molecular formula C26H19F2N3O2S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
• PubChem CID: 89041218
• Molecular Formula: C26H19F2N3O2S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.12
• IUPAC Name: 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
• SMILES: COc1ncccc1-c1c(C(=O)NS)n(Cc2ccc(F)cc2F)c2ccc3ccccc3c12
• InChI: InChI=1S/C26H19F2N3O2S/c1-33-26-19(7-4-12-29-26)23-22-18-6-3-2-5-15(18)9-11-21(22)31(24(23)25(32)30-34)14-16-8-10-17(27)13-20(16)28/h2-13,34H,14H2,1H3,(H,30,32)
• InChIKey: QTJCHFKTBHITGQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 56.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?

The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide (CID 89041218) is 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide.

What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?

The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide is COc1ncccc1-c1c(C(=O)NS)n(Cc2ccc(F)cc2F)c2ccc3ccccc3c12.

What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?

The InChIKey is QTJCHFKTBHITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O2S/c1-33-26-19(7-4-12-29-26)23-22-18-6-3-2-5-15(18)9-11-21(22)31(24(23)25(32)30-34)14-16-8-10-17(27)13-20(16)28/h2-13,34H,14H2,1H3,(H,30,32).

What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?

3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide is sourced from PubChem (CID 89041218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).