1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde

C25H20F2N2O2 — CID 88563172

About 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde

1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde (PubChem CID 88563172) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde
• PubChem CID: 88563172
• Molecular Formula: C25H20F2N2O2
• Molecular Weight: 418.44 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde
• SMILES: COc1ncccc1-c1c(C=O)n(Cc2cc(F)ccc2F)c2cc3c(cc12)CCC3
• InChI: InChI=1S/C25H20F2N2O2/c1-31-25-19(6-3-9-28-25)24-20-11-15-4-2-5-16(15)12-22(20)29(23(24)14-30)13-17-10-18(26)7-8-21(17)27/h3,6-12,14H,2,4-5,13H2,1H3
• InChIKey: PVZPVGMXDZMCLM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde (CID 88563172) is 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde is COc1ncccc1-c1c(C=O)n(Cc2cc(F)ccc2F)c2cc3c(cc12)CCC3.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde?

The InChIKey is PVZPVGMXDZMCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-31-25-19(6-3-9-28-25)24-20-11-15-4-2-5-16(15)12-22(20)29(23(24)14-30)13-17-10-18(26)7-8-21(17)27/h3,6-12,14H,2,4-5,13H2,1H3.

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde?

1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde has a molecular weight of 418.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carbaldehyde is sourced from PubChem (CID 88563172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).