1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol

C32H26Cl4N4O2 — CID 158884833

IUPAC1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol
SMILESCc1ccc2c(C=O)nn(Cc3ccc(Cl)cc3Cl)c2c1.Cc1ccc2c(CO)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C16H14Cl2N2O.C16H12Cl2N2O/c2*1-10-2-5-13-15(9-21)19-20(16(13)6-10)8-11-3-4-12(17)7-14(11)18/h2-7,21H,8-9H2,1H3;2-7,9H,8H2,1H3
InChIKeyJDMNMLPLWIRIQX-UHFFFAOYSA-N
MW640.40 g/mol
LogP8.70
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol

1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol (PubChem CID 158884833) has the molecular formula C32H26Cl4N4O2 and a molecular weight of 640.40 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol
PubChem CID158884833
Molecular FormulaC32H26Cl4N4O2
Molecular Weight640.40 g/mol
Exact Mass638.08
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol
SMILESCc1ccc2c(C=O)nn(Cc3ccc(Cl)cc3Cl)c2c1.Cc1ccc2c(CO)nn(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C16H14Cl2N2O.C16H12Cl2N2O/c2*1-10-2-5-13-15(9-21)19-20(16(13)6-10)8-11-3-4-12(17)7-14(11)18/h2-7,21H,8-9H2,1H3;2-7,9H,8H2,1H3
InChIKeyJDMNMLPLWIRIQX-UHFFFAOYSA-N
XLogP8.70
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.40
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol (CID 158884833) is 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol is Cc1ccc2c(C=O)nn(Cc3ccc(Cl)cc3Cl)c2c1.Cc1ccc2c(CO)nn(Cc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol?
The InChIKey is JDMNMLPLWIRIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O.C16H12Cl2N2O/c2*1-10-2-5-13-15(9-21)19-20(16(13)6-10)8-11-3-4-12(17)7-14(11)18/h2-7,21H,8-9H2,1H3;2-7,9H,8H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol?
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol has a molecular weight of 640.40 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]methanol is sourced from PubChem (CID 158884833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).