ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride

C17H23ClN2O2 — CID 146061136

IUPACethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCn1c2c(c3ccccc31)CN(C)CC2.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-3-21-17(20)9-11-19-15-7-5-4-6-13(15)14-12-18(2)10-8-16(14)19;/h4-7H,3,8-12H2,1-2H3;1H
InChIKeyLGSQQSSPANRPGK-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.00
Rot. Bonds4

About ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride

ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride (PubChem CID 146061136) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
PubChem CID146061136
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nameethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCn1c2c(c3ccccc31)CN(C)CC2.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-3-21-17(20)9-11-19-15-7-5-4-6-13(15)14-12-18(2)10-8-16(14)19;/h4-7H,3,8-12H2,1-2H3;1H
InChIKeyLGSQQSSPANRPGK-UHFFFAOYSA-N
XLogP3.00
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063711
2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethanamine
CID 166436443
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
ethyl 3-(3-aminocarbazol-9-yl)propanoate
CID 12051457
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 143825819
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride (CID 146061136) is ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride is CCOC(=O)CCn1c2c(c3ccccc31)CN(C)CC2.Cl.
What is the InChIKey of ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride?
The InChIKey is LGSQQSSPANRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-3-21-17(20)9-11-19-15-7-5-4-6-13(15)14-12-18(2)10-8-16(14)19;/h4-7H,3,8-12H2,1-2H3;1H.
What are the key properties of ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride?
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 146061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).