methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate

C22H22N2O5 — CID 101267252

IUPACmethyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate
SMILESCOC(=O)n1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccccc1CC2
InChIInChI=1S/C22H22N2O5/c1-26-17-11-14(12-18(27-2)21(17)28-3)20-19-15-8-6-5-7-13(15)9-10-16(19)23-24(20)22(25)29-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRVBAATXLXDYMOD-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.96
Rot. Bonds4

About methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate

methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate (PubChem CID 101267252) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate
PubChem CID101267252
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate
SMILESCOC(=O)n1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccccc1CC2
InChIInChI=1S/C22H22N2O5/c1-26-17-11-14(12-18(27-2)21(17)28-3)20-19-15-8-6-5-7-13(15)9-10-16(19)23-24(20)22(25)29-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRVBAATXLXDYMOD-UHFFFAOYSA-N
XLogP3.96
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate 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 methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate?
The IUPAC name of methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate (CID 101267252) is methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate?
The canonical SMILES for methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate is COC(=O)n1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccccc1CC2.
What is the InChIKey of methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate?
The InChIKey is RVBAATXLXDYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-26-17-11-14(12-18(27-2)21(17)28-3)20-19-15-8-6-5-7-13(15)9-10-16(19)23-24(20)22(25)29-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate?
methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate is sourced from PubChem (CID 101267252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).