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

C22H22N2O6 — CID 11560583

IUPAC[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCCO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6/c1-27-16-9-8-15-19(14(16)7-5-6-10-25)23-24-20(15)21(26)13-11-17(28-2)22(30-4)18(12-13)29-3/h8-9,11-12,25H,6,10H2,1-4H3,(H,23,24)
InChIKeyNHHLTLNXNVGNSY-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.56
Rot. Bonds7

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

[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11560583) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11560583
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCCO)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6/c1-27-16-9-8-15-19(14(16)7-5-6-10-25)23-24-20(15)21(26)13-11-17(28-2)22(30-4)18(12-13)29-3/h8-9,11-12,25H,6,10H2,1-4H3,(H,23,24)
InChIKeyNHHLTLNXNVGNSY-UHFFFAOYSA-N
XLogP2.56
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 11560583) is [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2[nH]nc3c(C#CCCO)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NHHLTLNXNVGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-27-16-9-8-15-19(14(16)7-5-6-10-25)23-24-20(15)21(26)13-11-17(28-2)22(30-4)18(12-13)29-3/h8-9,11-12,25H,6,10H2,1-4H3,(H,23,24).
What are the key properties of [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 410.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-hydroxybut-1-ynyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11560583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).