tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

C20H18N2O2S — CID 52945829

IUPACtert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIInChI=1S/C20H18N2O2S/c1-20(2,3)24-19(23)16-10-14-13-9-12(18-5-4-8-25-18)6-7-15(13)22-17(14)11-21-16/h4-11,22H,1-3H3
InChIKeyXIBAUTSZDOVNEE-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.40
Rot. Bonds2

About tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52945829) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52945829
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Nametert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIInChI=1S/C20H18N2O2S/c1-20(2,3)24-19(23)16-10-14-13-9-12(18-5-4-8-25-18)6-7-15(13)22-17(14)11-21-16/h4-11,22H,1-3H3
InChIKeyXIBAUTSZDOVNEE-UHFFFAOYSA-N
XLogP5.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 52945829) is tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12.
What is the InChIKey of tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XIBAUTSZDOVNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-20(2,3)24-19(23)16-10-14-13-9-12(18-5-4-8-25-18)6-7-15(13)22-17(14)11-21-16/h4-11,22H,1-3H3.
What are the key properties of tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52945829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).