1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H17BrN2 — CID 5194964

IUPAC1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(Br)cc(C2NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H17BrN2/c1-11-8-12(10-13(19)9-11)17-18-15(6-7-20-17)14-4-2-3-5-16(14)21-18/h2-5,8-10,17,20-21H,6-7H2,1H3
InChIKeyGBKZEGZCEDBHRJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.47
Rot. Bonds1

About 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5194964) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5194964
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(Br)cc(C2NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H17BrN2/c1-11-8-12(10-13(19)9-11)17-18-15(6-7-20-17)14-4-2-3-5-16(14)21-18/h2-5,8-10,17,20-21H,6-7H2,1H3
InChIKeyGBKZEGZCEDBHRJ-UHFFFAOYSA-N
XLogP4.47
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.47
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

1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3980895
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(4-ethenylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121486176
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3933810
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5194964) is 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(Br)cc(C2NCCc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is GBKZEGZCEDBHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c1-11-8-12(10-13(19)9-11)17-18-15(6-7-20-17)14-4-2-3-5-16(14)21-18/h2-5,8-10,17,20-21H,6-7H2,1H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 341.25 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5194964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).