2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol

C18H17BrN2O — CID 143312751

IUPAC2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
SMILESCc1ccc(O)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C18H17BrN2O/c1-10-2-5-16(22)14(8-10)17-18-12(6-7-20-17)13-9-11(19)3-4-15(13)21-18/h2-5,8-9,17,20-22H,6-7H2,1H3
InChIKeyBDFAYWPXSYFFCU-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.18
Rot. Bonds1

About 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol

2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol (PubChem CID 143312751) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
PubChem CID143312751
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
SMILESCc1ccc(O)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C18H17BrN2O/c1-10-2-5-16(22)14(8-10)17-18-12(6-7-20-17)13-9-11(19)3-4-15(13)21-18/h2-5,8-9,17,20-22H,6-7H2,1H3
InChIKeyBDFAYWPXSYFFCU-UHFFFAOYSA-N
XLogP4.18
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973874
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3924530
6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5218083
6-bromo-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274649
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
CID 17389654
6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3630652

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol?
The IUPAC name of 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol (CID 143312751) is 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol.
What is the SMILES notation for 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol?
The canonical SMILES for 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol is Cc1ccc(O)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.
What is the InChIKey of 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol?
The InChIKey is BDFAYWPXSYFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-10-2-5-16(22)14(8-10)17-18-12(6-7-20-17)13-9-11(19)3-4-15(13)21-18/h2-5,8-9,17,20-22H,6-7H2,1H3.
What are the key properties of 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol?
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol has a molecular weight of 357.25 g/mol, XLogP of 4.18, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol is sourced from PubChem (CID 143312751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).