9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

C12H11BrCl2N2 — CID 169197165

IUPAC9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3
InChIKeyYGEAUKKDMBZOJV-UHFFFAOYSA-N
MW334.04 g/mol
LogP4.44
Rot. Bonds

About 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 169197165) has the molecular formula C12H11BrCl2N2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID169197165
Molecular FormulaC12H11BrCl2N2
Molecular Weight334.04 g/mol
Exact Mass331.95
IUPAC Name9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3
InChIKeyYGEAUKKDMBZOJV-UHFFFAOYSA-N
XLogP4.44
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (CID 169197165) is 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is CC1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21.
What is the InChIKey of 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is YGEAUKKDMBZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3.
What are the key properties of 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 334.04 g/mol, XLogP of 4.44, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 169197165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).