(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone

C20H18N2O5 — CID 11552348

IUPAC(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12
InChIInChI=1S/C20H18N2O5/c1-6-12-14(24-2)8-7-13-17(12)21-22-18(13)19(23)11-9-15(25-3)20(27-5)16(10-11)26-4/h1,7-10H,2-5H3,(H,21,22)
InChIKeyZAAHAKHHZPIQRS-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.81
Rot. Bonds6

About (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone

(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11552348) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11552348
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12
InChIInChI=1S/C20H18N2O5/c1-6-12-14(24-2)8-7-13-17(12)21-22-18(13)19(23)11-9-15(25-3)20(27-5)16(10-11)26-4/h1,7-10H,2-5H3,(H,21,22)
InChIKeyZAAHAKHHZPIQRS-UHFFFAOYSA-N
XLogP2.81
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 11552348) is (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone is C#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12.
What is the InChIKey of (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZAAHAKHHZPIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-6-12-14(24-2)8-7-13-17(12)21-22-18(13)19(23)11-9-15(25-3)20(27-5)16(10-11)26-4/h1,7-10H,2-5H3,(H,21,22).
What are the key properties of (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
(7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 366.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethynyl-6-methoxy-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11552348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).