1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole

C134H124Cl6F9IN16O11 — CID 158497945

About 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole

1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole (PubChem CID 158497945) has the molecular formula C134H124Cl6F9IN16O11 and a molecular weight of 2645.17 g/mol. Its IUPAC name is 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole.

Molecular Properties

• Compound Name: 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole
• PubChem CID: 158497945
• Molecular Formula: C134H124Cl6F9IN16O11
• Molecular Weight: 2645.17 g/mol
• Exact Mass: 2640.67
• IUPAC Name: 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole
• SMILES: CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.Clc1cccc(I)c1
• InChI: InChI=1S/2C29H27ClF3N3O2.C16H13ClN2O2.2C16H15ClN2.C12H13F3N2O3.C10H10N2O2.C6H4ClI/c2*1-4-36-23-9-8-17(10-20(23)14-24(36)19-6-5-7-21(30)13-19)12-25(37)22-11-18(15-34-26(22)27(31)32)16-35-28(38)29(2,3)33;1-2-18-15-7-6-14(19(20)21)9-12(15)10-16(18)11-4-3-5-13(17)8-11;2*1-2-19-15-7-6-14(18)9-12(15)10-16(19)11-4-3-5-13(17)8-11;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;7-5-2-1-3-6(8)4-5/h2*5-11,13-15,27H,4,12,16H2,1-3H3,(H,35,38);3-10H,2H2,1H3;2*3-10H,2,18H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);3-7H,2H2,1H3;1-4H
• InChIKey: HJNIQXMSUZXYOY-UHFFFAOYSA-N
• XLogP: 35.82
• TPSA: 365.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2645.17
LogP ≤ 5	35.82
H-Bond Donors ≤ 5	6
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-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole?

The IUPAC name of 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole (CID 158497945) is 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole.

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

The canonical SMILES for 1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(Cl)c2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.Clc1cccc(I)c1.

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

The InChIKey is HJNIQXMSUZXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H27ClF3N3O2.C16H13ClN2O2.2C16H15ClN2.C12H13F3N2O3.C10H10N2O2.C6H4ClI/c2*1-4-36-23-9-8-17(10-20(23)14-24(36)19-6-5-7-21(30)13-19)12-25(37)22-11-18(15-34-26(22)27(31)32)16-35-28(38)29(2,3)33;1-2-18-15-7-6-14(19(20)21)9-12(15)10-16(18)11-4-3-5-13(17)8-11;2*1-2-19-15-7-6-14(18)9-12(15)10-16(19)11-4-3-5-13(17)8-11;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;7-5-2-1-3-6(8)4-5/h2*5-11,13-15,27H,4,12,16H2,1-3H3,(H,35,38);3-10H,2H2,1H3;2*3-10H,2,18H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);3-7H,2H2,1H3;1-4H.

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

1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole has a molecular weight of 2645.17 g/mol, XLogP of 35.82, 32 rotatable bonds, 6 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-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole is sourced from PubChem (CID 158497945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).