6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole

C21H22N2O4 — CID 137348793

IUPAC6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1
InChIInChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)
InChIKeyLOJZGYGSTOWCFA-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.88
Rot. Bonds5

About 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole

6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole (PubChem CID 137348793) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole.

Molecular Properties

Compound Name6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
PubChem CID137348793
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1
InChIInChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)
InChIKeyLOJZGYGSTOWCFA-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

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The IUPAC name of 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole (CID 137348793) is 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole.
What is the SMILES notation for 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The canonical SMILES for 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole is COc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1.
What is the InChIKey of 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
The InChIKey is LOJZGYGSTOWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole?
6,7,8-trimethoxy-1-(4-methoxyphenyl)-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 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole is sourced from PubChem (CID 137348793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).