ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate

C20H16N2O3S — CID 102164928

IUPACethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3ccsc3C=O)n1)c1ccccc1n2C
InChIInChI=1S/C20H16N2O3S/c1-3-25-20(24)14-10-16-18(12-6-4-5-7-15(12)22(16)2)19(21-14)13-8-9-26-17(13)11-23/h4-11H,3H2,1-2H3
InChIKeyJMHKSNITPLIXEO-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.44
Rot. Bonds4

About ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate

ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 102164928) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate
PubChem CID102164928
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Nameethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3ccsc3C=O)n1)c1ccccc1n2C
InChIInChI=1S/C20H16N2O3S/c1-3-25-20(24)14-10-16-18(12-6-4-5-7-15(12)22(16)2)19(21-14)13-8-9-26-17(13)11-23/h4-11H,3H2,1-2H3
InChIKeyJMHKSNITPLIXEO-UHFFFAOYSA-N
XLogP4.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-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 ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate (CID 102164928) is ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate is CCOC(=O)c1cc2c(c(-c3ccsc3C=O)n1)c1ccccc1n2C.
What is the InChIKey of ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is JMHKSNITPLIXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-3-25-20(24)14-10-16-18(12-6-4-5-7-15(12)22(16)2)19(21-14)13-8-9-26-17(13)11-23/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate?
ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 102164928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).