1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid

C35H30Cl4N4O4 — CID 161191193

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid
SMILESCC(C)CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C19H18Cl2N2O2.C16H12Cl2N2O2/c1-11(2)9-17(13-8-7-12(20)10-15(13)21)23-16-6-4-3-5-14(16)18(22-23)19(24)25;1-9(11-7-6-10(17)8-13(11)18)20-14-5-3-2-4-12(14)15(19-20)16(21)22/h3-8,10-11,17H,9H2,1-2H3,(H,24,25);2-9H,1H3,(H,21,22)
InChIKeyUTTACGDMSBMERR-UHFFFAOYSA-N
MW712.46 g/mol
LogP10.33
Rot. Bonds8

About 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid

1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid (PubChem CID 161191193) has the molecular formula C35H30Cl4N4O4 and a molecular weight of 712.46 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid
PubChem CID161191193
Molecular FormulaC35H30Cl4N4O4
Molecular Weight712.46 g/mol
Exact Mass710.10
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid
SMILESCC(C)CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C19H18Cl2N2O2.C16H12Cl2N2O2/c1-11(2)9-17(13-8-7-12(20)10-15(13)21)23-16-6-4-3-5-14(16)18(22-23)19(24)25;1-9(11-7-6-10(17)8-13(11)18)20-14-5-3-2-4-12(14)15(19-20)16(21)22/h3-8,10-11,17H,9H2,1-2H3,(H,24,25);2-9H,1H3,(H,21,22)
InChIKeyUTTACGDMSBMERR-UHFFFAOYSA-N
XLogP10.33
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.46
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Lonidamine
CID 39562
Tolnidamine
CID 68679
1-((4-Chlorophenyl)methyl)-1H-indazole-3-carboxylic acid
CID 100493
1-[(5-Chloro-2-phenylpyrazolo[1,5-a]pyridin-7-yl)methyl]-5-propylpyrazole-3-carboxylic acid
CID 72950605
4-[1-[(2,6-Dichlorophenyl)methyl]indazol-3-yl]benzoic acid
CID 155532208
1-Benzyl-5-(2'',4''-dichloro-biphenyl-4-yl)-1H-pyrazole-3-carboxylic acid
CID 44311425
1-[(5-Chloro-2-phenylpyrazolo[1,5-a]pyridin-7-yl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 137641401
1-[(2,6-Dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184004
1-[(2,6-Dichlorophenyl)methyl]-3-methylindazole-6-carboxylic acid
CID 68184504
4-[1-[(2,6-Dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid
CID 134822700
1H-Indazole-3-carboxylic acid, 1-(3,4-dichlorobenzyl)-
CID 3953
1H-Indazole-3-carboxylic acid, 1-(o-chlorobenzyl)-
CID 206427

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid (CID 161191193) is 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid is CC(C)CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid?
The InChIKey is UTTACGDMSBMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2.C16H12Cl2N2O2/c1-11(2)9-17(13-8-7-12(20)10-15(13)21)23-16-6-4-3-5-14(16)18(22-23)19(24)25;1-9(11-7-6-10(17)8-13(11)18)20-14-5-3-2-4-12(14)15(19-20)16(21)22/h3-8,10-11,17H,9H2,1-2H3,(H,24,25);2-9H,1H3,(H,21,22).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid?
1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid has a molecular weight of 712.46 g/mol, XLogP of 10.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid is sourced from PubChem (CID 161191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).