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

C56H52N12O10 — CID 159149488

IUPAC2H-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
SMILESCOC(=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.OCc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C8H6N2O2.C8H8N2O.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;11-8(12)7-5-3-1-2-4-6(5)9-10-7;2*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);1-4H,(H,9,10)(H,11,12);1-4,11H,5H2,(H,9,10);1-5H,(H,9,10)/b;7-6+;;;;
InChIKeyKJCDBJODXYDOAX-GDNLROHBSA-N
MW1053.11 g/mol
LogP8.69
Rot. Bonds11

About 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

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 (PubChem CID 159149488) has the molecular formula C56H52N12O10 and a molecular weight of 1053.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2H-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
PubChem CID159149488
Molecular FormulaC56H52N12O10
Molecular Weight1053.11 g/mol
Exact Mass1052.39
IUPAC Name2H-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
SMILESCOC(=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.OCc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C8H6N2O2.C8H8N2O.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;11-8(12)7-5-3-1-2-4-6(5)9-10-7;2*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);1-4H,(H,9,10)(H,11,12);1-4,11H,5H2,(H,9,10);1-5H,(H,9,10)/b;7-6+;;;;
InChIKeyKJCDBJODXYDOAX-GDNLROHBSA-N
XLogP8.69
TPSA336.58 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.11
LogP ≤ 58.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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

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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
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CID 161889597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.OCc1[nH]nc2ccccc12.
What is the InChIKey of 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?
The InChIKey is KJCDBJODXYDOAX-GDNLROHBSA-N. The full InChI is InChI=1S/C11H12N2O2.C11H10N2O2.C10H10N2O2.C8H6N2O2.C8H8N2O.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;11-8(12)7-5-3-1-2-4-6(5)9-10-7;2*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);1-4H,(H,9,10)(H,11,12);1-4,11H,5H2,(H,9,10);1-5H,(H,9,10)/b;7-6+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1053.11 g/mol, XLogP of 8.69, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159149488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).