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

C28H31ClN4O2 — CID 67965903

IUPAC1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
SMILESCOc1cncc(-c2ccc3c(c2)c(OCCCN2CCC[C@@H]2C)nn3Cc2ccc(Cl)cc2)c1
InChIInChI=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
InChIKeyMYLGKKDTDXUZCC-FQEVSTJZSA-N
MW491.04 g/mol
LogP6.06
Rot. Bonds9

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 Name1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
PubChem CID67965903
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
SMILESCOc1cncc(-c2ccc3c(c2)c(OCCCN2CCC[C@@H]2C)nn3Cc2ccc(Cl)cc2)c1
InChIInChI=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
InChIKeyMYLGKKDTDXUZCC-FQEVSTJZSA-N
XLogP6.06
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).