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

C21H20N2O6 — CID 11661212

IUPAC[7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C21H20N2O6/c1-26-15-8-7-14-18(13(15)6-5-9-24)22-23-19(14)20(25)12-10-16(27-2)21(29-4)17(11-12)28-3/h7-8,10-11,24H,9H2,1-4H3,(H,22,23)
InChIKeyKEEGEWFDKNKLJX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.17
Rot. Bonds6

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

[7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11661212) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11661212
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C21H20N2O6/c1-26-15-8-7-14-18(13(15)6-5-9-24)22-23-19(14)20(25)12-10-16(27-2)21(29-4)17(11-12)28-3/h7-8,10-11,24H,9H2,1-4H3,(H,22,23)
InChIKeyKEEGEWFDKNKLJX-UHFFFAOYSA-N
XLogP2.17
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-Methoxy-7-(1-propyn-1-yl)-1H-indazol-3-yl](3,4,5-trimethoxyphenyl)methanone
CID 11574447
(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11552348
[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11560583
(6-methoxy-1H-indazol-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 16110538
[7-(3-hydroxy-3-methylbut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110539
[7-(3-hydroxypropyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110543
[7-(3-aminoprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110547
[7-[(3R)-3-hydroxybut-1-ynyl]-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110550
[7-[(3S)-3-hydroxybut-1-ynyl]-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110551
(3-Phenyl-1H-pyrazol-5-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364125
N'-(3,4,5-trimethoxybenzoyl)-1H-indazole-3-carbohydrazide
CID 9073744
[7-[(Z)-3-hydroxyprop-1-enyl]-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16110542

Frequently Asked Questions

What is the IUPAC name of [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 11661212) is [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2[nH]nc3c(C#CCO)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KEEGEWFDKNKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-26-15-8-7-14-18(13(15)6-5-9-24)22-23-19(14)20(25)12-10-16(27-2)21(29-4)17(11-12)28-3/h7-8,10-11,24H,9H2,1-4H3,(H,22,23).
What are the key properties of [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 396.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-hydroxyprop-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11661212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).