9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C13H11BrClF3N2 — CID 139387849

IUPAC9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1
InChIInChI=1S/C13H11BrClF3N2/c1-19-3-2-9-6(5-19)10-7(14)4-8(15)11(16)12(10)20(9)13(17)18/h4,13H,2-3,5H2,1H3
InChIKeyMRWBPRFDAHZSTR-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.58
Rot. Bonds1

About 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 139387849) has the molecular formula C13H11BrClF3N2 and a molecular weight of 367.60 g/mol. Its IUPAC name is 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID139387849
Molecular FormulaC13H11BrClF3N2
Molecular Weight367.60 g/mol
Exact Mass365.97
IUPAC Name9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1
InChIInChI=1S/C13H11BrClF3N2/c1-19-3-2-9-6(5-19)10-7(14)4-8(15)11(16)12(10)20(9)13(17)18/h4,13H,2-3,5H2,1H3
InChIKeyMRWBPRFDAHZSTR-UHFFFAOYSA-N
XLogP4.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 139387849) is 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1.
What is the InChIKey of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is MRWBPRFDAHZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF3N2/c1-19-3-2-9-6(5-19)10-7(14)4-8(15)11(16)12(10)20(9)13(17)18/h4,13H,2-3,5H2,1H3.
What are the key properties of 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 367.60 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 139387849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).