1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride

C34H33Cl3N4O2 — CID 137380784

IUPAC1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride
SMILESCc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C19H22N2.C15H10Cl2N2O2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;/h2-3,6-12H,4-5,13-15H2,1H3;1-7H,8H2,(H,20,21);1H/b18-11+;;
InChIKeyBTIZCNYHBMNXRE-UMVVUDSKSA-N
MW636.02 g/mol
LogP8.43
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride

1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride (PubChem CID 137380784) has the molecular formula C34H33Cl3N4O2 and a molecular weight of 636.02 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride
PubChem CID137380784
Molecular FormulaC34H33Cl3N4O2
Molecular Weight636.02 g/mol
Exact Mass634.17
IUPAC Name1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride
SMILESCc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C19H22N2.C15H10Cl2N2O2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;/h2-3,6-12H,4-5,13-15H2,1H3;1-7H,8H2,(H,20,21);1H/b18-11+;;
InChIKeyBTIZCNYHBMNXRE-UMVVUDSKSA-N
XLogP8.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride (CID 137380784) is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride is Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride?
The InChIKey is BTIZCNYHBMNXRE-UMVVUDSKSA-N. The full InChI is InChI=1S/C19H22N2.C15H10Cl2N2O2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;/h2-3,6-12H,4-5,13-15H2,1H3;1-7H,8H2,(H,20,21);1H/b18-11+;;.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride?
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride has a molecular weight of 636.02 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride is sourced from PubChem (CID 137380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).