1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole

C130H114Cl6F9IN14O11 — CID 161368204

About 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole

1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole (PubChem CID 161368204) has the molecular formula C130H114Cl6F9IN14O11 and a molecular weight of 2559.03 g/mol. Its IUPAC name is 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole.

Molecular Properties

• Compound Name: 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole
• PubChem CID: 161368204
• Molecular Formula: C130H114Cl6F9IN14O11
• Molecular Weight: 2559.03 g/mol
• Exact Mass: 2554.58
• IUPAC Name: 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole
• SMILES: CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1cccc(I)c1.Cn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CCC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CCC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/2C29H26ClF3N2O2.C15H11ClN2O2.2C15H13ClN2.C12H13F3N2O3.C9H8N2O2.C6H4ClI/c2*1-29(2,33)26(37)10-8-18-12-22(27(28(31)32)34-16-18)25(36)13-17-7-9-23-20(11-17)15-24(35(23)3)19-5-4-6-21(30)14-19;1-17-14-6-5-13(18(19)20)8-11(14)9-15(17)10-3-2-4-12(16)7-10;2*1-18-14-6-5-13(17)8-11(14)9-15(18)10-3-2-4-12(16)7-10;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;7-5-2-1-3-6(8)4-5/h2*4-7,9,11-12,14-16,28H,8,10,13H2,1-3H3;2-9H,1H3;2*2-9H,17H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);2-6H,1H3;1-4H
• InChIKey: VQCIQNWJJDJDIM-UHFFFAOYSA-N
• XLogP: 34.69
• TPSA: 341.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.03
LogP ≤ 5	34.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole?

The IUPAC name of 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole (CID 161368204) is 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole.

What is the SMILES notation for 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole?

The canonical SMILES for 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1cccc(I)c1.Cn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CCC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CCC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.Cn1c(-c2cccc(Cl)c2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole?

The InChIKey is VQCIQNWJJDJDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26ClF3N2O2.C15H11ClN2O2.2C15H13ClN2.C12H13F3N2O3.C9H8N2O2.C6H4ClI/c2*1-29(2,33)26(37)10-8-18-12-22(27(28(31)32)34-16-18)25(36)13-17-7-9-23-20(11-17)15-24(35(23)3)19-5-4-6-21(30)14-19;1-17-14-6-5-13(18(19)20)8-11(14)9-15(17)10-3-2-4-12(16)7-10;2*1-18-14-6-5-13(17)8-11(14)9-15(18)10-3-2-4-12(16)7-10;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;7-5-2-1-3-6(8)4-5/h2*4-7,9,11-12,14-16,28H,8,10,13H2,1-3H3;2-9H,1H3;2*2-9H,17H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);2-6H,1H3;1-4H.

What are the key properties of 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole?

1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole has a molecular weight of 2559.03 g/mol, XLogP of 34.69, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole is sourced from PubChem (CID 161368204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).