ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C14H15ClN2O2 — CID 705593

IUPACethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyWIJWERWHPCJVKN-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.34
Rot. Bonds1

About ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 705593) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID705593
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyWIJWERWHPCJVKN-UHFFFAOYSA-N
XLogP3.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.34
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
1-(3,4-Dihydro-1H-pyrido[4,3-B]indol-2(5H)-YL)ethanone
CID 648697
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
4-chloro-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butan-1-one
CID 3678812
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 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 705593) is ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WIJWERWHPCJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 705593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).