(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)-(4-methylphenyl)methanone;methane;tetraiodide

C82H71BrClFI4N8O4 — CID 157192801

IUPAC(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)-(4-methylphenyl)methanone;methane;tetraiodide
SMILESC.Cc1ccc(C(=O)c2c3c(cc[n+]2C)c2ccccc2n3C)cc1.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-]
InChIInChI=1S/C21H19N2O.C20H16BrN2O.C20H16ClN2O.C20H16FN2O.CH4.4HI/c1-14-8-10-15(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;;;;;/h4-13H,1-3H3;3*3-12H,1-2H3;1H4;4*1H/q4*+1;;;;;/p-4
InChIKeyQZJUSQPLPUYZHA-UHFFFAOYSA-J
MW1874.49 g/mol
LogP4.06
Rot. Bonds8

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)-(4-methylphenyl)methanone;methane;tetraiodide

(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)-(4-methylphenyl)methanone;methane;tetraiodide (PubChem CID 157192801) has the molecular formula C82H71BrClFI4N8O4 and a molecular weight of 1874.49 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)-(4-methylphenyl)methanone;methane;tetraiodide.

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)-(4-methylphenyl)methanone;methane;tetraiodide
PubChem CID157192801
Molecular FormulaC82H71BrClFI4N8O4
Molecular Weight1874.49 g/mol
Exact Mass1872.06
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)-(4-methylphenyl)methanone;methane;tetraiodide
SMILESC.Cc1ccc(C(=O)c2c3c(cc[n+]2C)c2ccccc2n3C)cc1.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-]
InChIInChI=1S/C21H19N2O.C20H16BrN2O.C20H16ClN2O.C20H16FN2O.CH4.4HI/c1-14-8-10-15(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;;;;;/h4-13H,1-3H3;3*3-12H,1-2H3;1H4;4*1H/q4*+1;;;;;/p-4
InChIKeyQZJUSQPLPUYZHA-UHFFFAOYSA-J
XLogP4.06
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001874.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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)-(4-methylphenyl)methanone;methane;tetraiodide with MolForge

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Related Compounds

(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;hexaiodide
CID 157971716
(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
1-[1-(4-Chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one
CID 163734241
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(3,6-dihydro-2H-pyridin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,5-dihydropyrrol-1-yl)ethanone;1-[1-(4-chlorophenyl)-6-[(dimethylamino)methyl]-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(3-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone
CID 167572545

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)-(4-methylphenyl)methanone;methane;tetraiodide?
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)-(4-methylphenyl)methanone;methane;tetraiodide (CID 157192801) 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)-(4-methylphenyl)methanone;methane;tetraiodide.
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)-(4-methylphenyl)methanone;methane;tetraiodide?
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)-(4-methylphenyl)methanone;methane;tetraiodide is C.Cc1ccc(C(=O)c2c3c(cc[n+]2C)c2ccccc2n3C)cc1.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-].
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)-(4-methylphenyl)methanone;methane;tetraiodide?
The InChIKey is QZJUSQPLPUYZHA-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H19N2O.C20H16BrN2O.C20H16ClN2O.C20H16FN2O.CH4.4HI/c1-14-8-10-15(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;;;;;/h4-13H,1-3H3;3*3-12H,1-2H3;1H4;4*1H/q4*+1;;;;;/p-4.
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)-(4-methylphenyl)methanone;methane;tetraiodide?
(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)-(4-methylphenyl)methanone;methane;tetraiodide has a molecular weight of 1874.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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)-(4-methylphenyl)methanone;methane;tetraiodide is sourced from PubChem (CID 157192801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).