2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid

C23H22ClN3O4 — CID 67095306

IUPAC2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid
SMILESCCC(CC(CC(=O)O)c1c[nH]c2ccccc12)(C(=O)O)c1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C23H22ClN3O4/c1-2-23(22(30)31,21-16-10-14(24)7-8-19(16)26-27-21)11-13(9-20(28)29)17-12-25-18-6-4-3-5-15(17)18/h3-8,10,12-13,25H,2,9,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyGGRNEGQMAQQCCN-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.08
Rot. Bonds8

About 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid

2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid (PubChem CID 67095306) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid
PubChem CID67095306
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid
SMILESCCC(CC(CC(=O)O)c1c[nH]c2ccccc12)(C(=O)O)c1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C23H22ClN3O4/c1-2-23(22(30)31,21-16-10-14(24)7-8-19(16)26-27-21)11-13(9-20(28)29)17-12-25-18-6-4-3-5-15(17)18/h3-8,10,12-13,25H,2,9,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyGGRNEGQMAQQCCN-UHFFFAOYSA-N
XLogP5.08
TPSA119.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[3-[(E)-2-(5-chloro-1-methylindol-3-yl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
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methyl 3-[[3-[(Z)-2-(5-chloro-1-methylindol-3-yl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
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5-(5-chloro-1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid
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3-[3-[(5-chloro-1H-indol-3-yl)methyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
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2-[1-(2H-isoindol-1-ylmethyl)indazol-3-yl]acetic acid
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2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid
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2-amino-3-(1H-indol-3-yl)propanoic acid;1H-indazole
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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid?
The IUPAC name of 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid (CID 67095306) is 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid.
What is the SMILES notation for 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid?
The canonical SMILES for 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid is CCC(CC(CC(=O)O)c1c[nH]c2ccccc12)(C(=O)O)c1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid?
The InChIKey is GGRNEGQMAQQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-2-23(22(30)31,21-16-10-14(24)7-8-19(16)26-27-21)11-13(9-20(28)29)17-12-25-18-6-4-3-5-15(17)18/h3-8,10,12-13,25H,2,9,11H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid?
2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid has a molecular weight of 439.90 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2H-indazol-3-yl)-2-ethyl-4-(1H-indol-3-yl)hexanedioic acid is sourced from PubChem (CID 67095306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).