ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C15H17ClN2O2 — CID 171353295

IUPACethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C
InChIInChI=1S/C15H17ClN2O2/c1-3-20-15(19)18-7-6-11-12-8-10(16)4-5-13(12)17-14(11)9(18)2/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyOFYBPQCGOXHVJM-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.90
Rot. Bonds1

About ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 171353295) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID171353295
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nameethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C
InChIInChI=1S/C15H17ClN2O2/c1-3-20-15(19)18-7-6-11-12-8-10(16)4-5-13(12)17-14(11)9(18)2/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyOFYBPQCGOXHVJM-UHFFFAOYSA-N
XLogP3.90
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ST-1936
CID 9921064
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride
CID 19807233
6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 17743497
8-Chloro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 904970
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615
1-benzhydryl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168280315
3-{[(1E)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]amino}propan-1-ol
CID 3815118
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
CID 384240
6-chloro-N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 2859649

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 171353295) is ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C.
What is the InChIKey of ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is OFYBPQCGOXHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-20-15(19)18-7-6-11-12-8-10(16)4-5-13(12)17-14(11)9(18)2/h4-5,8-9,17H,3,6-7H2,1-2H3.
What are the key properties of ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171353295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).