2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one

C18H13BrClFN2O — CID 139387858

IUPAC2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21
InChIInChI=1S/C18H13BrClFN2O/c19-12-6-13(20)16(21)18-15(12)11-8-23(9-14(24)17(11)22-18)7-10-4-2-1-3-5-10/h1-6,22H,7-9H2
InChIKeySSPRCMYPRYYKHE-UHFFFAOYSA-N
MW407.67 g/mol
LogP4.92
Rot. Bonds2

About 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one

2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one (PubChem CID 139387858) has the molecular formula C18H13BrClFN2O and a molecular weight of 407.67 g/mol. Its IUPAC name is 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one.

Molecular Properties

Compound Name2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one
PubChem CID139387858
Molecular FormulaC18H13BrClFN2O
Molecular Weight407.67 g/mol
Exact Mass405.99
IUPAC Name2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21
InChIInChI=1S/C18H13BrClFN2O/c19-12-6-13(20)16(21)18-15(12)11-8-23(9-14(24)17(11)22-18)7-10-4-2-1-3-5-10/h1-6,22H,7-9H2
InChIKeySSPRCMYPRYYKHE-UHFFFAOYSA-N
XLogP4.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one with MolForge

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Related Compounds

2-Benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 139388000
5-Bromo-7-chloro-8-fluoro-1,2,4,9-tetrahydro-3H-carbazol-3-one
CID 171774857
4-Bromo-6-chloro-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
CID 176186012
1-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 129127114
2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide
CID 129127241
(2-Bromo-3-methylphenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122658
(2-Bromophenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089795
(3-Bromophenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089796
(4-Bromophenyl)-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089797

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one?
The IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one (CID 139387858) is 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one.
What is the SMILES notation for 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one?
The canonical SMILES for 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one is O=C1CN(Cc2ccccc2)Cc2c1[nH]c1c(F)c(Cl)cc(Br)c21.
What is the InChIKey of 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one?
The InChIKey is SSPRCMYPRYYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN2O/c19-12-6-13(20)16(21)18-15(12)11-8-23(9-14(24)17(11)22-18)7-10-4-2-1-3-5-10/h1-6,22H,7-9H2.
What are the key properties of 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one?
2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one has a molecular weight of 407.67 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-bromo-7-chloro-6-fluoro-3,5-dihydro-1H-pyrido[4,3-b]indol-4-one is sourced from PubChem (CID 139387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).