3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate

C57H54N12O9 — CID 161233078

IUPAC3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
SMILESCCc1[nH]nc2ccccc12.COC(=O)/C=C\c1n[nH]c2ccccc12.COC(=O)CCc1[nH]nc2ccccc12.O=C(O)CCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=Cc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C9H10N2.C8H6N2O2.C8H6N2O/c2*1-15-11(14)7-6-10-8-4-2-3-5-9(8)12-13-10;13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9;1-2-8-7-5-3-4-6-9(7)11-10-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;11-5-8-6-3-1-2-4-7(6)9-10-8/h2-5H,6-7H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);1-4H,5-6H2,(H,11,12)(H,13,14);3-6H,2H2,1H3,(H,10,11);1-4H,(H,9,10)(H,11,12);1-5H,(H,9,10)/b;7-6-;;;;
InChIKeyUYZZMYFEILUMPC-ACSSXNGNSA-N
MW1051.13 g/mol
LogP9.76
Rot. Bonds11

About 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate

3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate (PubChem CID 161233078) has the molecular formula C57H54N12O9 and a molecular weight of 1051.13 g/mol. Its IUPAC name is 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
PubChem CID161233078
Molecular FormulaC57H54N12O9
Molecular Weight1051.13 g/mol
Exact Mass1050.41
IUPAC Name3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
SMILESCCc1[nH]nc2ccccc12.COC(=O)/C=C\c1n[nH]c2ccccc12.COC(=O)CCc1[nH]nc2ccccc12.O=C(O)CCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=Cc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C9H10N2.C8H6N2O2.C8H6N2O/c2*1-15-11(14)7-6-10-8-4-2-3-5-9(8)12-13-10;13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9;1-2-8-7-5-3-4-6-9(7)11-10-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;11-5-8-6-3-1-2-4-7(6)9-10-8/h2-5H,6-7H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);1-4H,5-6H2,(H,11,12)(H,13,14);3-6H,2H2,1H3,(H,10,11);1-4H,(H,9,10)(H,11,12);1-5H,(H,9,10)/b;7-6-;;;;
InChIKeyUYZZMYFEILUMPC-ACSSXNGNSA-N
XLogP9.76
TPSA316.35 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001051.13
LogP ≤ 59.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylphenyl)-5-methyl-1H-indazole;3-(4-ethylphenyl)-5-methyl-1H-indazole;1-[3-(5-methyl-1H-indazol-3-yl)phenyl]ethanone;1-[4-(5-methyl-1H-indazol-3-yl)phenyl]nonan-1-one;methyl 4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoate
CID 164980420
1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate
CID 157603491
tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 158052167
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methane;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
CID 158793805
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
CID 159149487
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (E)-3-(1H-indazol-3-yl)prop-2-enoate
CID 159149488
magnesium;ethyl 1H-indazole-6-carboxylate;ethyne;1H-indazole-6-carbaldehyde;1H-indazol-6-ylmethanol;1-(1H-indazol-6-yl)prop-2-yn-1-ol;oxolane;bromide
CID 160162013
1H-indazole-3-carboxamide;1H-indazole-3-carboxylic acid;oxolane
CID 160959304
ethyl (E)-3-(2H-indazol-3-yl)-2-methylprop-2-enoate;ethyl 2-(triphenyl-lambda5-phosphanylidene)propanoate;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;(E)-3-(2H-indazol-3-yl)-2-methylprop-2-enoic acid;N-methoxymethanamine;N-methoxy-N-methyl-1H-indazole-3-carboxamide
CID 161067115
1H-indazole-3-carboxylic acid;1-(1H-indazol-3-yl)ethanone;methyl 1H-indazole-3-carboxylate
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CID 161889597
CID 161889597
5-formyl-N-methoxy-N-methyl-1H-indazole-3-carboxamide;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;N-methoxy-N-methyl-1H-indazole-3-carboxamide
CID 162097889

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate?
The IUPAC name of 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate (CID 161233078) is 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate.
What is the SMILES notation for 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate?
The canonical SMILES for 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate is CCc1[nH]nc2ccccc12.COC(=O)/C=C\c1n[nH]c2ccccc12.COC(=O)CCc1[nH]nc2ccccc12.O=C(O)CCc1[nH]nc2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=Cc1[nH]nc2ccccc12.
What is the InChIKey of 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate?
The InChIKey is UYZZMYFEILUMPC-ACSSXNGNSA-N. The full InChI is InChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C9H10N2.C8H6N2O2.C8H6N2O/c2*1-15-11(14)7-6-10-8-4-2-3-5-9(8)12-13-10;13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9;1-2-8-7-5-3-4-6-9(7)11-10-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;11-5-8-6-3-1-2-4-7(6)9-10-8/h2-5H,6-7H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);1-4H,5-6H2,(H,11,12)(H,13,14);3-6H,2H2,1H3,(H,10,11);1-4H,(H,9,10)(H,11,12);1-5H,(H,9,10)/b;7-6-;;;;.
What are the key properties of 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate?
3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate has a molecular weight of 1051.13 g/mol, XLogP of 9.76, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate is sourced from PubChem (CID 161233078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).