7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole

C27H26N2O4 — CID 141477182

IUPAC7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole
SMILESCOc1ccc2c(c1)CCc1nn(-c3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C27H26N2O4/c1-30-20-11-12-21-17(14-20)10-13-22-25(21)26(29(28-22)19-8-6-5-7-9-19)18-15-23(31-2)27(33-4)24(16-18)32-3/h5-9,11-12,14-16H,10,13H2,1-4H3
InChIKeyICPFEGUAGAMFLD-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.34
Rot. Bonds6

About 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole

7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole (PubChem CID 141477182) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole.

Molecular Properties

Compound Name7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole
PubChem CID141477182
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole
SMILESCOc1ccc2c(c1)CCc1nn(-c3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C27H26N2O4/c1-30-20-11-12-21-17(14-20)10-13-22-25(21)26(29(28-22)19-8-6-5-7-9-19)18-15-23(31-2)27(33-4)24(16-18)32-3/h5-9,11-12,14-16H,10,13H2,1-4H3
InChIKeyICPFEGUAGAMFLD-UHFFFAOYSA-N
XLogP5.34
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole?
The IUPAC name of 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole (CID 141477182) is 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole.
What is the SMILES notation for 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole?
The canonical SMILES for 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole is COc1ccc2c(c1)CCc1nn(-c3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2.
What is the InChIKey of 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole?
The InChIKey is ICPFEGUAGAMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-30-20-11-12-21-17(14-20)10-13-22-25(21)26(29(28-22)19-8-6-5-7-9-19)18-15-23(31-2)27(33-4)24(16-18)32-3/h5-9,11-12,14-16H,10,13H2,1-4H3.
What are the key properties of 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole?
7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole has a molecular weight of 442.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole is sourced from PubChem (CID 141477182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).