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

C15H18ClN2O2- — CID 21179161

IUPACethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
SMILESCCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.[Cl-]
InChIInChI=1S/C15H18N2O2.ClH/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13;/h4-7,9,13,16-17H,3,8H2,1-2H3;1H/p-1
InChIKeyAVKPTYZTDJBNAG-UHFFFAOYSA-M
MW293.77 g/mol
LogP-0.69
Rot. Bonds2

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

ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride (PubChem CID 21179161) has the molecular formula C15H18ClN2O2- and a molecular weight of 293.77 g/mol. Its IUPAC name is ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
PubChem CID21179161
Molecular FormulaC15H18ClN2O2-
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC Nameethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
SMILESCCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.[Cl-]
InChIInChI=1S/C15H18N2O2.ClH/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13;/h4-7,9,13,16-17H,3,8H2,1-2H3;1H/p-1
InChIKeyAVKPTYZTDJBNAG-UHFFFAOYSA-M
XLogP-0.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
ethyl (1S,3S)-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 46704134
2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 143655623
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride?
The IUPAC name of ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride (CID 21179161) is ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride.
What is the SMILES notation for ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride?
The canonical SMILES for ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride is CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.[Cl-].
What is the InChIKey of ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride?
The InChIKey is AVKPTYZTDJBNAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O2.ClH/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13;/h4-7,9,13,16-17H,3,8H2,1-2H3;1H/p-1.
What are the key properties of ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride?
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride has a molecular weight of 293.77 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride is sourced from PubChem (CID 21179161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).