2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

C29H33ClN4 — CID 135929391

IUPAC2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
SMILESCCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1=NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C29H32N4.ClH/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28;/h3-10,18-19,27,31-32H,2,11-17H2,1H3;1H
InChIKeyYQJBSDDQCGYMNE-UHFFFAOYSA-N
MW473.06 g/mol
LogP6.45
Rot. Bonds3

About 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (PubChem CID 135929391) has the molecular formula C29H33ClN4 and a molecular weight of 473.06 g/mol. Its IUPAC name is 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.

Molecular Properties

Compound Name2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
PubChem CID135929391
Molecular FormulaC29H33ClN4
Molecular Weight473.06 g/mol
Exact Mass472.24
IUPAC Name2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
SMILESCCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1=NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C29H32N4.ClH/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28;/h3-10,18-19,27,31-32H,2,11-17H2,1H3;1H
InChIKeyYQJBSDDQCGYMNE-UHFFFAOYSA-N
XLogP6.45
TPSA47.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?
The IUPAC name of 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (CID 135929391) is 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.
What is the SMILES notation for 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?
The canonical SMILES for 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1=NCCc2c1[nH]c1ccccc21.Cl.
What is the InChIKey of 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?
The InChIKey is YQJBSDDQCGYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4.ClH/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28;/h3-10,18-19,27,31-32H,2,11-17H2,1H3;1H.
What are the key properties of 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?
2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride has a molecular weight of 473.06 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is sourced from PubChem (CID 135929391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).