1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide

C23H27BrCl2N2O — CID 160720537

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
SMILESBr.CCCCCCCCC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C23H26Cl2N2O.BrH/c1-2-3-4-5-6-7-12-22(28)23-19-10-8-9-11-21(19)27(26-23)16-17-13-14-18(24)15-20(17)25;/h8-11,13-15H,2-7,12,16H2,1H3;1H
InChIKeyLGMHFQTUWYPAON-UHFFFAOYSA-N
MW498.29 g/mol
LogP7.90
Rot. Bonds10

About 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide

1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide (PubChem CID 160720537) has the molecular formula C23H27BrCl2N2O and a molecular weight of 498.29 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
PubChem CID160720537
Molecular FormulaC23H27BrCl2N2O
Molecular Weight498.29 g/mol
Exact Mass496.07
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
SMILESBr.CCCCCCCCC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C23H26Cl2N2O.BrH/c1-2-3-4-5-6-7-12-22(28)23-19-10-8-9-11-21(19)27(26-23)16-17-13-14-18(24)15-20(17)25;/h8-11,13-15H,2-7,12,16H2,1H3;1H
InChIKeyLGMHFQTUWYPAON-UHFFFAOYSA-N
XLogP7.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.29
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;dichloroplatinum(2+);bis(hexanoate)
CID 53255360
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 67610724
1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one
CID 67881336
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)indazole-3-carboxamide
CID 11704695
1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514
1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 163384535
3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]propanehydrazide
CID 162374177
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide (CID 160720537) is 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide is Br.CCCCCCCCC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide?
The InChIKey is LGMHFQTUWYPAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O.BrH/c1-2-3-4-5-6-7-12-22(28)23-19-10-8-9-11-21(19)27(26-23)16-17-13-14-18(24)15-20(17)25;/h8-11,13-15H,2-7,12,16H2,1H3;1H.
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide?
1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide has a molecular weight of 498.29 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide is sourced from PubChem (CID 160720537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).