2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H19BrN2O — CID 1068087

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Br
InChIInChI=1S/C19H19BrN2O/c1-23-19-7-6-13(10-16(19)20)11-22-9-8-15-14-4-2-3-5-17(14)21-18(15)12-22/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyPFYQPLOQSUPZOC-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.50
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 1068087) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID1068087
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Br
InChIInChI=1S/C19H19BrN2O/c1-23-19-7-6-13(10-16(19)20)11-22-9-8-15-14-4-2-3-5-17(14)21-18(15)12-22/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyPFYQPLOQSUPZOC-UHFFFAOYSA-N
XLogP4.50
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 599482
Palazestrant
CID 135351887
5-methoxy-2-phenyl-N,N-dimethyltryptamine
CID 6918515
5-MeO-NBpBrT
CID 5124753
Indoxole
CID 21129
Tetrahydroharmine
CID 442118
(+-)-Tetrahydroharmine
CID 159809
4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
CID 11744418
2-[(2-Methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 791221
1-(3-Methoxybenzyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 424430
1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 198916
3,4-Dimethoxybenzyl-1,2,3,4-tetrahydro-beta-carboline
CID 517898

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 1068087) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PFYQPLOQSUPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O/c1-23-19-7-6-13(10-16(19)20)11-22-9-8-15-14-4-2-3-5-17(14)21-18(15)12-22/h2-7,10,21H,8-9,11-12H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 371.28 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 1068087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).