3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide

C111H91N15O8 — CID 162276548

IUPAC3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1cc(-c2n[nH]c3ccccc23)ccn1.C=CC(=O)Cc1cc(C#N)cc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cc(C(=O)O)cc(-c2n[nH]c3ccccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C22H17N3O.C19H15N3O.C18H14N2O3.2C18H16N2O.C16H13N3O/c1-2-21(26)23-18-10-6-9-17(13-18)22-19-12-11-16(14-20(19)24-25-22)15-7-4-3-5-8-15;1-3-16(23)10-13-7-14(11-20)9-15(8-13)19-17-5-4-12(2)6-18(17)21-22-19;1-2-14(21)9-11-7-12(10-13(8-11)18(22)23)17-15-5-3-4-6-16(15)19-20-17;2*1-3-15(21)11-13-5-4-6-14(10-13)18-16-8-7-12(2)9-17(16)19-20-18;1-2-13(20)10-12-9-11(7-8-17-12)16-14-5-3-4-6-15(14)18-19-16/h2-14H,1H2,(H,23,26)(H,24,25);3-9H,1,10H2,2H3,(H,21,22);2-8,10H,1,9H2,(H,19,20)(H,22,23);2*3-10H,1,11H2,2H3,(H,19,20);2-9H,1,10H2,(H,18,19)
InChIKeyMUMXFJLLYRMDOM-UHFFFAOYSA-N
MW1763.05 g/mol
LogP22.55
Rot. Bonds25

About 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide

3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide (PubChem CID 162276548) has the molecular formula C111H91N15O8 and a molecular weight of 1763.05 g/mol. Its IUPAC name is 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide
PubChem CID162276548
Molecular FormulaC111H91N15O8
Molecular Weight1763.05 g/mol
Exact Mass1761.72
IUPAC Name3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1cc(-c2n[nH]c3ccccc23)ccn1.C=CC(=O)Cc1cc(C#N)cc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cc(C(=O)O)cc(-c2n[nH]c3ccccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C22H17N3O.C19H15N3O.C18H14N2O3.2C18H16N2O.C16H13N3O/c1-2-21(26)23-18-10-6-9-17(13-18)22-19-12-11-16(14-20(19)24-25-22)15-7-4-3-5-8-15;1-3-16(23)10-13-7-14(11-20)9-15(8-13)19-17-5-4-12(2)6-18(17)21-22-19;1-2-14(21)9-11-7-12(10-13(8-11)18(22)23)17-15-5-3-4-6-16(15)19-20-17;2*1-3-15(21)11-13-5-4-6-14(10-13)18-16-8-7-12(2)9-17(16)19-20-18;1-2-13(20)10-12-9-11(7-8-17-12)16-14-5-3-4-6-15(14)18-19-16/h2-14H,1H2,(H,23,26)(H,24,25);3-9H,1,10H2,2H3,(H,21,22);2-8,10H,1,9H2,(H,19,20)(H,22,23);2*3-10H,1,11H2,2H3,(H,19,20);2-9H,1,10H2,(H,18,19)
InChIKeyMUMXFJLLYRMDOM-UHFFFAOYSA-N
XLogP22.55
TPSA360.51 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001763.05
LogP ≤ 522.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indole-5-carboxamide;1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[[4-(5-oxopyrrolidin-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[(4-propan-2-ylphenyl)methyl]indole-5-carboxamide
CID 157651286
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
CID 161149682
6-acetamido-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxylic acid;6-amino-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxylic acid
CID 141703488
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 157216919
3-(2-fluorophenyl)-1H-indazole-5-carboxylic acid;bis(3-(3-fluorophenyl)-1H-indazole-5-carboxylic acid);3-(3-fluorophenyl)-1H-indazole-6-carboxylic acid;3-(3-fluorophenyl)-1H-indazole-7-carboxylic acid;3-pyridin-2-yl-1H-indazole-5-carboxylic acid;3-pyridin-3-yl-1H-indazole-5-carboxylic acid
CID 158342776
pyridin-2-ylmethanamine;2,5,5-trimethyl-4,10-dihydropyrazolo[3,4-a]carbazole-7-carboxylic acid;2,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydropyrazolo[3,4-a]carbazole-7-carboxamide
CID 158670872
4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
CID 158816015
sodium;methane;methyl 4-(5-methyl-2-pyridinyl)-1H-indazole-6-carboxylate;methyl 4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxamide;4-(5-methyl-2-pyridinyl)-1-phenylindazole-6-carboxylic acid;hydroxide
CID 158824967
4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158995943
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate;6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide;6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazole-5-carboxylic acid;6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
CID 159200477
2,6-difluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 159381426
4-cyclopropyl-6-propan-2-yl-1H-indole;N,N-dimethyl-6-propan-2-yl-1H-indol-4-amine;N,N-dimethyl-6-propan-2-yl-1H-indole-4-carboxamide;N,N-dimethyl-1-(6-propan-2-yl-1H-indol-4-yl)methanamine;5,7-di(propan-2-yl)-1H-indene;4,6-di(propan-2-yl)-1H-indole;4-(methoxymethyl)-6-propan-2-yl-1H-indole;4-methyl-6-propan-2-yl-1H-indazole;N-methyl-6-propan-2-yl-1H-indole-4-carboxamide;N-methyl-1-(6-propan-2-yl-1H-indol-4-yl)methanamine;6-propan-2-yl-1H-indole-4-carbonitrile;6-propan-2-yl-1H-indole-4-carboxamide
CID 159404447

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide (CID 162276548) is 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide is C=CC(=O)Cc1cc(-c2n[nH]c3ccccc23)ccn1.C=CC(=O)Cc1cc(C#N)cc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cc(C(=O)O)cc(-c2n[nH]c3ccccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Cc1cccc(-c2n[nH]c3cc(C)ccc23)c1.C=CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4ccccc4)ccc23)c1.
What is the InChIKey of 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is MUMXFJLLYRMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O.C19H15N3O.C18H14N2O3.2C18H16N2O.C16H13N3O/c1-2-21(26)23-18-10-6-9-17(13-18)22-19-12-11-16(14-20(19)24-25-22)15-7-4-3-5-8-15;1-3-16(23)10-13-7-14(11-20)9-15(8-13)19-17-5-4-12(2)6-18(17)21-22-19;1-2-14(21)9-11-7-12(10-13(8-11)18(22)23)17-15-5-3-4-6-16(15)19-20-17;2*1-3-15(21)11-13-5-4-6-14(10-13)18-16-8-7-12(2)9-17(16)19-20-18;1-2-13(20)10-12-9-11(7-8-17-12)16-14-5-3-4-6-15(14)18-19-16/h2-14H,1H2,(H,23,26)(H,24,25);3-9H,1,10H2,2H3,(H,21,22);2-8,10H,1,9H2,(H,19,20)(H,22,23);2*3-10H,1,11H2,2H3,(H,19,20);2-9H,1,10H2,(H,18,19).
What are the key properties of 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide?
3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 1763.05 g/mol, XLogP of 22.55, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzoic acid;1-[4-(1H-indazol-3-yl)-2-pyridinyl]but-3-en-2-one;3-(6-methyl-1H-indazol-3-yl)-5-(2-oxobut-3-enyl)benzonitrile;bis(1-[3-(6-methyl-1H-indazol-3-yl)phenyl]but-3-en-2-one);N-[3-(6-phenyl-1H-indazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162276548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).