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

C17H13BrCl2N2 — CID 4678632

IUPAC6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C17H13BrCl2N2/c18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-4,7-8,16,21-22H,5-6H2
InChIKeyHFHRTXXXHAMYKO-UHFFFAOYSA-N
MW396.12 g/mol
LogP5.47
Rot. Bonds1

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

6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4678632) has the molecular formula C17H13BrCl2N2 and a molecular weight of 396.12 g/mol. Its IUPAC name is 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4678632
Molecular FormulaC17H13BrCl2N2
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Name6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C17H13BrCl2N2/c18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-4,7-8,16,21-22H,5-6H2
InChIKeyHFHRTXXXHAMYKO-UHFFFAOYSA-N
XLogP5.47
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.47
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-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3924530
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
1-(2,5-dichlorophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4280171
6-bromo-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274649
6-chloro-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677568

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4678632) is 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.
What is the InChIKey of 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HFHRTXXXHAMYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2/c18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-4,7-8,16,21-22H,5-6H2.
What are the key properties of 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 396.12 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4678632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).