ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate

C17H18N2O2S — CID 135060008

IUPACethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate
SMILESCCOC(=O)c1nc2c(c(SC)c1C)c1ccccc1n2C
InChIInChI=1S/C17H18N2O2S/c1-5-21-17(20)14-10(2)15(22-4)13-11-8-6-7-9-12(11)19(3)16(13)18-14/h6-9H,5H2,1-4H3
InChIKeyZVWFCJVOYFLEGL-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.93
Rot. Bonds3

About ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate

ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate (PubChem CID 135060008) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate
PubChem CID135060008
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate
SMILESCCOC(=O)c1nc2c(c(SC)c1C)c1ccccc1n2C
InChIInChI=1S/C17H18N2O2S/c1-5-21-17(20)14-10(2)15(22-4)13-11-8-6-7-9-12(11)19(3)16(13)18-14/h6-9H,5H2,1-4H3
InChIKeyZVWFCJVOYFLEGL-UHFFFAOYSA-N
XLogP3.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate (CID 135060008) is ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate is CCOC(=O)c1nc2c(c(SC)c1C)c1ccccc1n2C.
What is the InChIKey of ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate?
The InChIKey is ZVWFCJVOYFLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-5-21-17(20)14-10(2)15(22-4)13-11-8-6-7-9-12(11)19(3)16(13)18-14/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate?
ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 135060008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).