ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C15H15N3O2 — CID 13037304

IUPACethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cccc(C#N)c23)CN1
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-5,12,17-18H,2,6,8H2,1H3
InChIKeyKXFUONQGHBKIRY-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.62
Rot. Bonds2

About ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037304) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037304
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cccc(C#N)c23)CN1
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-5,12,17-18H,2,6,8H2,1H3
InChIKeyKXFUONQGHBKIRY-UHFFFAOYSA-N
XLogP1.62
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 7-nitro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 13037300
ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 70288110
ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54371602
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037309
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 146505646

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 13037304) is ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3cccc(C#N)c23)CN1.
What is the InChIKey of ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KXFUONQGHBKIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-5,12,17-18H,2,6,8H2,1H3.
What are the key properties of ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).