1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole

C28H31ClN4O2 — CID 67965903

About 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole

1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole (PubChem CID 67965903) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
• PubChem CID: 67965903
• Molecular Formula: C28H31ClN4O2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.21
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
• SMILES: COc1cncc(-c2ccc3c(c2)c(OCCCN2CCC[C@@H]2C)nn3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H31ClN4O2/c1-20-5-3-12-32(20)13-4-14-35-28-26-16-22(23-15-25(34-2)18-30-17-23)8-11-27(26)33(31-28)19-21-6-9-24(29)10-7-21/h6-11,15-18,20H,3-5,12-14,19H2,1-2H3/t20-/m0/s1
• InChIKey: MYLGKKDTDXUZCC-FQEVSTJZSA-N
• XLogP: 6.06
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole (CID 67965903) is 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole is COc1cncc(-c2ccc3c(c2)c(OCCCN2CCC[C@@H]2C)nn3Cc2ccc(Cl)cc2)c1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole?

The InChIKey is MYLGKKDTDXUZCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-20-5-3-12-32(20)13-4-14-35-28-26-16-22(23-15-25(34-2)18-30-17-23)8-11-27(26)33(31-28)19-21-6-9-24(29)10-7-21/h6-11,15-18,20H,3-5,12-14,19H2,1-2H3/t20-/m0/s1.

What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole?

1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole has a molecular weight of 491.04 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole is sourced from PubChem (CID 67965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).