[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C20H22N2O7 — CID 170857829

IUPAC[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C(O)CO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-26-13-6-5-11-17(16(13)12(24)9-23)21-22-18(11)19(25)10-7-14(27-2)20(29-4)15(8-10)28-3/h5-8,12,23-24H,9H2,1-4H3,(H,21,22)
InChIKeyPJVNJPHYAOGADL-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.85
Rot. Bonds8

About [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 170857829) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID170857829
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C(O)CO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-26-13-6-5-11-17(16(13)12(24)9-23)21-22-18(11)19(25)10-7-14(27-2)20(29-4)15(8-10)28-3/h5-8,12,23-24H,9H2,1-4H3,(H,21,22)
InChIKeyPJVNJPHYAOGADL-UHFFFAOYSA-N
XLogP1.85
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate
CID 71158164
(5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate
CID 170857959
[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 90951672
[3-(1-hydroxyethyl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 174357857
(2-chloropyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 151869443
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
[3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 59994721
(6-methoxy-2,7-dimethyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 59138493
(5-amino-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 14674009
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
[2-pyridin-4-yl-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 91140675

Frequently Asked Questions

What is the IUPAC name of [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 170857829) is [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2[nH]nc3c(C(O)CO)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PJVNJPHYAOGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-26-13-6-5-11-17(16(13)12(24)9-23)21-22-18(11)19(25)10-7-14(27-2)20(29-4)15(8-10)28-3/h5-8,12,23-24H,9H2,1-4H3,(H,21,22).
What are the key properties of [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 402.40 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 170857829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).