methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

C17H12N2O2S — CID 10590918

IUPACmethyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccs2)n1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)13-9-11-10-5-2-3-6-12(10)18-15(11)16(19-13)14-7-4-8-22-14/h2-9,18H,1H3
InChIKeyYBAKBYUITLYJFE-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.23
Rot. Bonds2

About methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10590918) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10590918
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccs2)n1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)13-9-11-10-5-2-3-6-12(10)18-15(11)16(19-13)14-7-4-8-22-14/h2-9,18H,1H3
InChIKeyYBAKBYUITLYJFE-UHFFFAOYSA-N
XLogP4.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10590918) is methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccs2)n1.
What is the InChIKey of methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YBAKBYUITLYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-17(20)13-9-11-10-5-2-3-6-12(10)18-15(11)16(19-13)14-7-4-8-22-14/h2-9,18H,1H3.
What are the key properties of methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10590918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).