(2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide

C124H106BrClFI6N13O6 — CID 161117879

About (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide

(2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide (PubChem CID 161117879) has the molecular formula C124H106BrClFI6N13O6 and a molecular weight of 2770.08 g/mol. Its IUPAC name is (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide.

Molecular Properties

• Compound Name: (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide
• PubChem CID: 161117879
• Molecular Formula: C124H106BrClFI6N13O6
• Molecular Weight: 2770.08 g/mol
• Exact Mass: 2767.15
• IUPAC Name: (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide
• SMILES: C.Cc1ccc(C(=O)c2c3c(cc[n+]2C)c2ccccc2n3C)cc1.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3c[nH]c4ccccc34)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3Br)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3Cl)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3F)c21.[I-].[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C22H17N3O.C21H19N2O.C20H16BrN2O.C20H16ClN2O.C20H16FN2O.C20H17N2O.CH4.6HI/c1-24-12-11-16-15-8-4-6-10-19(15)25(2)20(16)21(24)22(26)17-13-23-18-9-5-3-7-14(17)18;1-14-8-10-15(11-9-14)21(24)20-19-17(12-13-22(20)2)16-6-4-5-7-18(16)23(19)3;3*1-22-12-11-14-13-7-4-6-10-17(13)23(2)18(14)19(22)20(24)15-8-3-5-9-16(15)21;1-21-13-12-16-15-10-6-7-11-17(15)22(2)18(16)19(21)20(23)14-8-4-3-5-9-14;;;;;;;/h3-13H,1-2H3;4-13H,1-3H3;3*3-12H,1-2H3;3-13H,1-2H3;1H4;6*1H/q;5*+1;;;;;;;/p-5
• InChIKey: GECAVUUTAQHVEQ-UHFFFAOYSA-I
• XLogP: 5.33
• TPSA: 171.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2770.08
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide?

The IUPAC name of (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide (CID 161117879) is (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide.

What is the SMILES notation for (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide?

The canonical SMILES for (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide is C.Cc1ccc(C(=O)c2c3c(cc[n+]2C)c2ccccc2n3C)cc1.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3c[nH]c4ccccc34)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3Br)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3Cl)c21.Cn1c2ccccc2c2cc[n+](C)c(C(=O)c3ccccc3F)c21.[I-].[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide?

The InChIKey is GECAVUUTAQHVEQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H17N3O.C21H19N2O.C20H16BrN2O.C20H16ClN2O.C20H16FN2O.C20H17N2O.CH4.6HI/c1-24-12-11-16-15-8-4-6-10-19(15)25(2)20(16)21(24)22(26)17-13-23-18-9-5-3-7-14(17)18;1-14-8-10-15(11-9-14)21(24)20-19-17(12-13-22(20)2)16-6-4-5-7-18(16)23(19)3;3*1-22-12-11-14-13-7-4-6-10-17(13)23(2)18(14)19(22)20(24)15-8-3-5-9-16(15)21;1-21-13-12-16-15-10-6-7-11-17(15)22(2)18(16)19(21)20(23)14-8-4-3-5-9-14;;;;;;;/h3-13H,1-2H3;4-13H,1-3H3;3*3-12H,1-2H3;3-13H,1-2H3;1H4;6*1H/q;5*+1;;;;;;;/p-5.

What are the key properties of (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide?

(2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide has a molecular weight of 2770.08 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2-chlorophenyl)-(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(2-fluorophenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(1H-indol-3-yl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-(4-methylphenyl)methanone;(2,9-dimethylpyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone;methane;hexaiodide is sourced from PubChem (CID 161117879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).