2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate

C25H26N2O8 — CID 71158164

IUPAC2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCOCCOC(C)=O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C25H26N2O8/c1-15(28)35-12-11-34-10-6-7-17-19(30-2)9-8-18-22(17)26-27-23(18)24(29)16-13-20(31-3)25(33-5)21(14-16)32-4/h8-9,13-14H,10-12H2,1-5H3,(H,26,27)
InChIKeyAZGZECDDBDDKAF-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.76
Rot. Bonds10

About 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate

2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate (PubChem CID 71158164) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate
PubChem CID71158164
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate
SMILESCOc1cc(C(=O)c2[nH]nc3c(C#CCOCCOC(C)=O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C25H26N2O8/c1-15(28)35-12-11-34-10-6-7-17-19(30-2)9-8-18-22(17)26-27-23(18)24(29)16-13-20(31-3)25(33-5)21(14-16)32-4/h8-9,13-14H,10-12H2,1-5H3,(H,26,27)
InChIKeyAZGZECDDBDDKAF-UHFFFAOYSA-N
XLogP2.76
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 170857829
(5-nitrofuran-2-yl)methyl N-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]carbamate
CID 170857959
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
[6-methoxy-1-[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazole-1-carbonyl]-7-prop-1-ynylindazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 170857934
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
[6-methoxy-7-prop-1-ynyl-3-(3,4,5-trimethoxybenzoyl)indazol-1-yl]methyl bis(prop-2-enyl) phosphate
CID 89320778
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
(5-amino-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 14674009
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
(2-chloropyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 151869443
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(2-pyrimidin-4-yl-1H-imidazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 69038939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate?
The IUPAC name of 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate (CID 71158164) is 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate?
The canonical SMILES for 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate is COc1cc(C(=O)c2[nH]nc3c(C#CCOCCOC(C)=O)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate?
The InChIKey is AZGZECDDBDDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-15(28)35-12-11-34-10-6-7-17-19(30-2)9-8-18-22(17)26-27-23(18)24(29)16-13-20(31-3)25(33-5)21(14-16)32-4/h8-9,13-14H,10-12H2,1-5H3,(H,26,27).
What are the key properties of 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate?
2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate has a molecular weight of 482.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate is sourced from PubChem (CID 71158164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).