6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate

C34H34N6O4 — CID 158164851

IUPAC6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cc(N)ccc3C)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cc(N)ccc3C)cc21
InChIInChI=1S/2C17H17N3O2/c1-3-20-15-8-11(14-9-12(18)6-4-10(14)2)5-7-13(15)16(19-20)17(21)22;1-3-22-17(21)16-13-7-5-11(8-15(13)19-20-16)14-9-12(18)6-4-10(14)2/h4-9H,3,18H2,1-2H3,(H,21,22);4-9H,3,18H2,1-2H3,(H,19,20)
InChIKeyFWSFREPILMDCKR-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.61
Rot. Bonds6

About 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate

6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate (PubChem CID 158164851) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate
PubChem CID158164851
Molecular FormulaC34H34N6O4
Molecular Weight590.68 g/mol
Exact Mass590.26
IUPAC Name6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cc(N)ccc3C)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cc(N)ccc3C)cc21
InChIInChI=1S/2C17H17N3O2/c1-3-20-15-8-11(14-9-12(18)6-4-10(14)2)5-7-13(15)16(19-20)17(21)22;1-3-22-17(21)16-13-7-5-11(8-15(13)19-20-16)14-9-12(18)6-4-10(14)2/h4-9H,3,18H2,1-2H3,(H,21,22);4-9H,3,18H2,1-2H3,(H,19,20)
InChIKeyFWSFREPILMDCKR-UHFFFAOYSA-N
XLogP6.61
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(1H-indazol-3-ylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26136171
ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
CID 46234073
ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
CID 67679243
ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 67679665
ethyl 6-[2-(1H-indazol-5-yl)acetyl]-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 149163975
6-[2-Methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid
CID 151957409
ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
CID 159246112
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 160707428
ethyl 7-(4-fluorophenyl)-6-[2-(1H-indazol-5-yl)acetyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 161792794
Sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
CID 167559084
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate
CID 167559259
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 167561286

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate?
The IUPAC name of 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate (CID 158164851) is 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate.
What is the SMILES notation for 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate?
The canonical SMILES for 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cc(N)ccc3C)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cc(N)ccc3C)cc21.
What is the InChIKey of 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate?
The InChIKey is FWSFREPILMDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17N3O2/c1-3-20-15-8-11(14-9-12(18)6-4-10(14)2)5-7-13(15)16(19-20)17(21)22;1-3-22-17(21)16-13-7-5-11(8-15(13)19-20-16)14-9-12(18)6-4-10(14)2/h4-9H,3,18H2,1-2H3,(H,21,22);4-9H,3,18H2,1-2H3,(H,19,20).
What are the key properties of 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate?
6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 6.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate is sourced from PubChem (CID 158164851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).