6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate

C30H26N6O4 — CID 159680634

IUPAC6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(-c3cccc(N)c3)ccc12.Cn1nc(C(=O)O)c2ccc(-c3cccc(N)c3)cc21
InChIInChI=1S/2C15H13N3O2/c1-18-13-8-10(9-3-2-4-11(16)7-9)5-6-12(13)14(17-18)15(19)20;1-20-15(19)14-12-6-5-10(8-13(12)17-18-14)9-3-2-4-11(16)7-9/h2-8H,16H2,1H3,(H,19,20);2-8H,16H2,1H3,(H,17,18)
InChIKeyMVDYCZNBFLXMPL-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.12
Rot. Bonds4

About 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate

6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate (PubChem CID 159680634) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
PubChem CID159680634
Molecular FormulaC30H26N6O4
Molecular Weight534.58 g/mol
Exact Mass534.20
IUPAC Name6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(-c3cccc(N)c3)ccc12.Cn1nc(C(=O)O)c2ccc(-c3cccc(N)c3)cc21
InChIInChI=1S/2C15H13N3O2/c1-18-13-8-10(9-3-2-4-11(16)7-9)5-6-12(13)14(17-18)15(19)20;1-20-15(19)14-12-6-5-10(8-13(12)17-18-14)9-3-2-4-11(16)7-9/h2-8H,16H2,1H3,(H,19,20);2-8H,16H2,1H3,(H,17,18)
InChIKeyMVDYCZNBFLXMPL-UHFFFAOYSA-N
XLogP5.12
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.12
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

methyl 4-[4-(methoxycarbonylamino)-1H-indazol-6-yl]-5-methyl-1H-pyrazole-3-carboxylate
CID 145960361
4-[4-(methoxycarbonylamino)-1H-indazol-6-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 145960928
ethyl 5-(1H-indazol-3-ylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26136171
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888106
1-[(2,4-Difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888710
ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 67679665
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
methyl 2-[2-acetamido-4-(trifluoromethyl)phenyl]acetate;methyl 6-(trifluoromethyl)-1H-indazole-3-carboxylate
CID 160492421
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
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-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
1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 167580384

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate?
The IUPAC name of 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate (CID 159680634) is 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate.
What is the SMILES notation for 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate?
The canonical SMILES for 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2cc(-c3cccc(N)c3)ccc12.Cn1nc(C(=O)O)c2ccc(-c3cccc(N)c3)cc21.
What is the InChIKey of 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate?
The InChIKey is MVDYCZNBFLXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N3O2/c1-18-13-8-10(9-3-2-4-11(16)7-9)5-6-12(13)14(17-18)15(19)20;1-20-15(19)14-12-6-5-10(8-13(12)17-18-14)9-3-2-4-11(16)7-9/h2-8H,16H2,1H3,(H,19,20);2-8H,16H2,1H3,(H,17,18).
What are the key properties of 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate?
6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 5.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate is sourced from PubChem (CID 159680634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).