bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid

C40H42N6O12 — CID 161358460

IUPACbis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N2O4.2C11H12N2O4/c21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;2*14-6-7(15)5-13-9-4-2-1-3-8(9)10(12-13)11(16)17/h1-9,14,21H,10-12H2,(H,22,23);2*1-4,7,14-15H,5-6H2,(H,16,17)
InChIKeyVOVWCJIFLDFPNU-UHFFFAOYSA-N
MW798.81 g/mol
LogP2.49
Rot. Bonds15

About bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid

bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid (PubChem CID 161358460) has the molecular formula C40H42N6O12 and a molecular weight of 798.81 g/mol. Its IUPAC name is bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Namebis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid
PubChem CID161358460
Molecular FormulaC40H42N6O12
Molecular Weight798.81 g/mol
Exact Mass798.29
IUPAC Namebis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N2O4.2C11H12N2O4/c21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;2*14-6-7(15)5-13-9-4-2-1-3-8(9)10(12-13)11(16)17/h1-9,14,21H,10-12H2,(H,22,23);2*1-4,7,14-15H,5-6H2,(H,16,17)
InChIKeyVOVWCJIFLDFPNU-UHFFFAOYSA-N
XLogP2.49
TPSA275.74 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 52.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid?
The IUPAC name of bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid (CID 161358460) is bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid.
What is the SMILES notation for bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid?
The canonical SMILES for bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid is O=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)CO)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.
What is the InChIKey of bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid?
The InChIKey is VOVWCJIFLDFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.2C11H12N2O4/c21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;2*14-6-7(15)5-13-9-4-2-1-3-8(9)10(12-13)11(16)17/h1-9,14,21H,10-12H2,(H,22,23);2*1-4,7,14-15H,5-6H2,(H,16,17).
What are the key properties of bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid?
bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid has a molecular weight of 798.81 g/mol, XLogP of 2.49, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid is sourced from PubChem (CID 161358460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).