2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium

C19H14BrClFN2+ — CID 139371573

IUPAC2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium
SMILESCc1c[n+](Cc2ccccc2)cc2c1[nH]c1c(F)c(Cl)cc(Br)c12
InChIInChI=1S/C19H13BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-8,10H,9H2,1H3/p+1
InChIKeyJVPXHGRFOBIBKZ-UHFFFAOYSA-O
MW404.69 g/mol
LogP5.52
Rot. Bonds2

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

2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium (PubChem CID 139371573) has the molecular formula C19H14BrClFN2+ and a molecular weight of 404.69 g/mol. Its IUPAC name is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium
PubChem CID139371573
Molecular FormulaC19H14BrClFN2+
Molecular Weight404.69 g/mol
Exact Mass403.00
IUPAC Name2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium
SMILESCc1c[n+](Cc2ccccc2)cc2c1[nH]c1c(F)c(Cl)cc(Br)c12
InChIInChI=1S/C19H13BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-8,10H,9H2,1H3/p+1
InChIKeyJVPXHGRFOBIBKZ-UHFFFAOYSA-O
XLogP5.52
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium?
The IUPAC name of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium (CID 139371573) is 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium?
The canonical SMILES for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium is Cc1c[n+](Cc2ccccc2)cc2c1[nH]c1c(F)c(Cl)cc(Br)c12.
What is the InChIKey of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium?
The InChIKey is JVPXHGRFOBIBKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13BrClFN2/c1-11-8-24(9-12-5-3-2-4-6-12)10-13-16-14(20)7-15(21)17(22)19(16)23-18(11)13/h2-8,10H,9H2,1H3/p+1.
What are the key properties of 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium?
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium has a molecular weight of 404.69 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-5H-pyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 139371573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).