8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C23H22BrClN2 — CID 18933149

IUPAC8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCc1ccc2c3c([nH]c2c1Br)C(Cc1cccc2ccccc12)NCC3.Cl
InChIInChI=1S/C23H21BrN2.ClH/c1-14-9-10-18-19-11-12-25-20(22(19)26-23(18)21(14)24)13-16-7-4-6-15-5-2-3-8-17(15)16;/h2-10,20,25-26H,11-13H2,1H3;1H
InChIKeyJEGAIGVWPUUFMM-UHFFFAOYSA-N
MW441.80 g/mol
LogP6.24
Rot. Bonds2

About 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 18933149) has the molecular formula C23H22BrClN2 and a molecular weight of 441.80 g/mol. Its IUPAC name is 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
PubChem CID18933149
Molecular FormulaC23H22BrClN2
Molecular Weight441.80 g/mol
Exact Mass440.07
IUPAC Name8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCc1ccc2c3c([nH]c2c1Br)C(Cc1cccc2ccccc12)NCC3.Cl
InChIInChI=1S/C23H21BrN2.ClH/c1-14-9-10-18-19-11-12-25-20(22(19)26-23(18)21(14)24)13-16-7-4-6-15-5-2-3-8-17(15)16;/h2-10,20,25-26H,11-13H2,1H3;1H
InChIKeyJEGAIGVWPUUFMM-UHFFFAOYSA-N
XLogP6.24
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.80
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15341883
8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 18702244
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
8-ethyl-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82492828
1-[(4-methoxynaphthalen-1-yl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10713288
1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15293063
4-propyl-1,2,3,4-tetrahydrobenzo[f]isoquinoline
CID 55068561
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
2-[(2-methylphenyl)methyl]pyrrolidin-3-one
CID 83829267
3-(naphthalen-1-ylmethyl)morpholine;hydrochloride
CID 129319991
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
2-(naphthalen-1-ylmethyl)imidazolidin-1-ium chloride
CID 5458689

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 18933149) is 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is Cc1ccc2c3c([nH]c2c1Br)C(Cc1cccc2ccccc12)NCC3.Cl.
What is the InChIKey of 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is JEGAIGVWPUUFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2.ClH/c1-14-9-10-18-19-11-12-25-20(22(19)26-23(18)21(14)24)13-16-7-4-6-15-5-2-3-8-17(15)16;/h2-10,20,25-26H,11-13H2,1H3;1H.
What are the key properties of 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 441.80 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methyl-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 18933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).