[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide

C39H37BrCl2N3OP — CID 162305899

IUPAC[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide
SMILESCC(CCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C39H36Cl2N3OP.BrH/c1-29(24-26-46(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34)23-25-42-39(45)38-35-19-11-12-20-37(35)44(43-38)28-30-21-22-31(40)27-36(30)41;/h2-22,27,29H,23-26,28H2,1H3;1H
InChIKeyGXYMXSBOUMDYCN-UHFFFAOYSA-N
MW745.53 g/mol
LogP5.54
Rot. Bonds12

About [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide

[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide (PubChem CID 162305899) has the molecular formula C39H37BrCl2N3OP and a molecular weight of 745.53 g/mol. Its IUPAC name is [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide
PubChem CID162305899
Molecular FormulaC39H37BrCl2N3OP
Molecular Weight745.53 g/mol
Exact Mass743.12
IUPAC Name[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide
SMILESCC(CCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C39H36Cl2N3OP.BrH/c1-29(24-26-46(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34)23-25-42-39(45)38-35-19-11-12-20-37(35)44(43-38)28-30-21-22-31(40)27-36(30)41;/h2-22,27,29H,23-26,28H2,1H3;1H
InChIKeyGXYMXSBOUMDYCN-UHFFFAOYSA-N
XLogP5.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514
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-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)indazole-3-carboxamide
CID 11704695
N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 163384535
N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 129247222
1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
CID 160720537
azane;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;dichloroplatinum(2+);bis(hexanoate)
CID 53255360
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]propanehydrazide
CID 162374177
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981

Frequently Asked Questions

What is the IUPAC name of [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide?
The IUPAC name of [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide (CID 162305899) is [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide.
What is the SMILES notation for [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide?
The canonical SMILES for [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide is CC(CCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide?
The InChIKey is GXYMXSBOUMDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2N3OP.BrH/c1-29(24-26-46(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34)23-25-42-39(45)38-35-19-11-12-20-37(35)44(43-38)28-30-21-22-31(40)27-36(30)41;/h2-22,27,29H,23-26,28H2,1H3;1H.
What are the key properties of [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide?
[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide has a molecular weight of 745.53 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide is sourced from PubChem (CID 162305899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).