methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

C23H22N2O5 — CID 127026906

IUPACmethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-27-19-9-14(10-20(28-2)21(19)29-3)13-25-18-8-6-5-7-16(18)17-11-15(23(26)30-4)12-24-22(17)25/h5-12H,13H2,1-4H3
InChIKeyJEQHGWSRAHJDJE-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.05
Rot. Bonds6

About methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026906) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026906
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-27-19-9-14(10-20(28-2)21(19)29-3)13-25-18-8-6-5-7-16(18)17-11-15(23(26)30-4)12-24-22(17)25/h5-12H,13H2,1-4H3
InChIKeyJEQHGWSRAHJDJE-UHFFFAOYSA-N
XLogP4.05
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-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 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127026906) is methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is JEQHGWSRAHJDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-27-19-9-14(10-20(28-2)21(19)29-3)13-25-18-8-6-5-7-16(18)17-11-15(23(26)30-4)12-24-22(17)25/h5-12H,13H2,1-4H3.
What are the key properties of methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).