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'}

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Related Compounds

ethyl 6-methylfuro[3,2-c]carbazole-2-carboxylate
CID 10661385
ethyl 1-methoxy-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 13147294
ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate
CID 11801049
ethyl 3-amino-5-methylpyrido[3,2-b]indole-2-carboxylate
CID 164562201
ethyl 5-methylpyrazino[2,3-b]indole-3-carboxylate
CID 177421986
ethyl 2-(1-methylindol-2-yl)-1,3-thiazole-4-carboxylate
CID 131875535
ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539946
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
CID 150202984
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 5-bromoimidazo[1,2-a]quinoline-2-carboxylate
CID 12763980

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).