6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C22H25BrN2O — CID 3973874

IUPAC6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C(C)(C)C)cc1C1NCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C22H25BrN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3
InChIKeyCGTDJWRCZYXQFQ-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.47
Rot. Bonds2

About 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3973874) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3973874
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C(C)(C)C)cc1C1NCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C22H25BrN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3
InChIKeyCGTDJWRCZYXQFQ-UHFFFAOYSA-N
XLogP5.47
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
1-(4-tert-butyl-2,5-dimethoxyphenyl)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973221
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(5-tert-butyl-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3923460
6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3924530

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3973874) is 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C(C)(C)C)cc1C1NCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is CGTDJWRCZYXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3.
What are the key properties of 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 413.36 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3973874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).