2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]

C29H31FN4O — CID 142450427

About 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]

2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] (PubChem CID 142450427) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine].

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]
• PubChem CID: 142450427
• Molecular Formula: C29H31FN4O
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.25
• IUPAC Name: 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]
• SMILES: COc1ccc2c3c([nH]c2c1)C(C)N(Cc1ccccc1F)CC31CCN(c2ccccn2)CC1
• InChI: InChI=1S/C29H31FN4O/c1-20-28-27(23-11-10-22(35-2)17-25(23)32-28)29(19-34(20)18-21-7-3-4-8-24(21)30)12-15-33(16-13-29)26-9-5-6-14-31-26/h3-11,14,17,20,32H,12-13,15-16,18-19H2,1-2H3
• InChIKey: ITKKPNKWZITFCU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]?

The IUPAC name of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] (CID 142450427) is 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine].

What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]?

The canonical SMILES for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] is COc1ccc2c3c([nH]c2c1)C(C)N(Cc1ccccc1F)CC31CCN(c2ccccn2)CC1.

What is the InChIKey of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]?

The InChIKey is ITKKPNKWZITFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-20-28-27(23-11-10-22(35-2)17-25(23)32-28)29(19-34(20)18-21-7-3-4-8-24(21)30)12-15-33(16-13-29)26-9-5-6-14-31-26/h3-11,14,17,20,32H,12-13,15-16,18-19H2,1-2H3.

What are the key properties of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]?

2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] has a molecular weight of 470.59 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1'-pyridin-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] is sourced from PubChem (CID 142450427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).