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

C21H20N2O5 — CID 11574447

IUPAC(6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12
InChIInChI=1S/C21H20N2O5/c1-6-7-13-15(25-2)9-8-14-18(13)22-23-19(14)20(24)12-10-16(26-3)21(28-5)17(11-12)27-4/h8-11H,1-5H3,(H,22,23)
InChIKeyHSNDSZHCCGPCKL-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.20
Rot. Bonds6

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

(6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11574447) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11574447
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12
InChIInChI=1S/C21H20N2O5/c1-6-7-13-15(25-2)9-8-14-18(13)22-23-19(14)20(24)12-10-16(26-3)21(28-5)17(11-12)27-4/h8-11H,1-5H3,(H,22,23)
InChIKeyHSNDSZHCCGPCKL-UHFFFAOYSA-N
XLogP3.20
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.20
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 (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 11574447) is (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone is CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc12.
What is the InChIKey of (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is HSNDSZHCCGPCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-6-7-13-15(25-2)9-8-14-18(13)22-23-19(14)20(24)12-10-16(26-3)21(28-5)17(11-12)27-4/h8-11H,1-5H3,(H,22,23).
What are the key properties of (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
(6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 380.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-7-prop-1-ynyl-2H-indazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11574447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).