7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole

C21H22N2O4 — CID 141477178

IUPAC7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc2c(c1)CCc1[nH]nc(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C21H22N2O4/c1-24-14-6-7-15-12(9-14)5-8-16-19(15)20(23-22-16)13-10-17(25-2)21(27-4)18(11-13)26-3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23)
InChIKeyHGVPEUJPOPWOGE-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.88
Rot. Bonds5

About 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole

7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole (PubChem CID 141477178) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole.

Molecular Properties

Compound Name7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
PubChem CID141477178
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc2c(c1)CCc1[nH]nc(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C21H22N2O4/c1-24-14-6-7-15-12(9-14)5-8-16-19(15)20(23-22-16)13-10-17(25-2)21(27-4)18(11-13)26-3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23)
InChIKeyHGVPEUJPOPWOGE-UHFFFAOYSA-N
XLogP3.88
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The IUPAC name of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole (CID 141477178) is 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole.
What is the SMILES notation for 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The canonical SMILES for 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole is COc1ccc2c(c1)CCc1[nH]nc(-c3cc(OC)c(OC)c(OC)c3)c1-2.
What is the InChIKey of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The InChIKey is HGVPEUJPOPWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-24-14-6-7-15-12(9-14)5-8-16-19(15)20(23-22-16)13-10-17(25-2)21(27-4)18(11-13)26-3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23).
What are the key properties of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole has a molecular weight of 366.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole is sourced from PubChem (CID 141477178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).