1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole

C128H115Cl6F6IN16O11 — CID 158671425

About 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole

1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole (PubChem CID 158671425) has the molecular formula C128H115Cl6F6IN16O11 and a molecular weight of 2507.04 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole.

Molecular Properties

• Compound Name: 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole
• PubChem CID: 158671425
• Molecular Formula: C128H115Cl6F6IN16O11
• Molecular Weight: 2507.04 g/mol
• Exact Mass: 2502.60
• IUPAC Name: 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole
• SMILES: CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Cn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(Cl)cc2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/2C28H26ClF2N3O2.C15H11ClN2O2.2C15H13ClN2.C12H14F2N2O3.C9H8N2O2.C6H4ClI/c2*1-16(2)28(36)33-15-18-11-22(26(27(30)31)32-14-18)25(35)12-17-4-9-23-20(10-17)13-24(34(23)3)19-5-7-21(29)8-6-19;1-17-14-7-6-13(18(19)20)8-11(14)9-15(17)10-2-4-12(16)5-3-10;2*1-18-14-7-6-13(17)8-11(14)9-15(18)10-2-4-12(16)5-3-10;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;7-5-1-3-6(8)4-2-5/h2*4-11,13-14,16,27H,12,15H2,1-3H3,(H,33,36);2-9H,1H3;2*2-9H,17H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);2-6H,1H3;1-4H
• InChIKey: IDZRHGRBHOQTDV-UHFFFAOYSA-N
• XLogP: 32.65
• TPSA: 365.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2507.04
LogP ≤ 5	32.65
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-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole?

The IUPAC name of 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole (CID 158671425) is 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole.

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

The canonical SMILES for 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Cn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(Cl)cc2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is IDZRHGRBHOQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26ClF2N3O2.C15H11ClN2O2.2C15H13ClN2.C12H14F2N2O3.C9H8N2O2.C6H4ClI/c2*1-16(2)28(36)33-15-18-11-22(26(27(30)31)32-14-18)25(35)12-17-4-9-23-20(10-17)13-24(34(23)3)19-5-7-21(29)8-6-19;1-17-14-7-6-13(18(19)20)8-11(14)9-15(17)10-2-4-12(16)5-3-10;2*1-18-14-7-6-13(17)8-11(14)9-15(18)10-2-4-12(16)5-3-10;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;7-5-1-3-6(8)4-2-5/h2*4-11,13-14,16,27H,12,15H2,1-3H3,(H,33,36);2-9H,1H3;2*2-9H,17H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);2-6H,1H3;1-4H.

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

1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole has a molecular weight of 2507.04 g/mol, XLogP of 32.65, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-methylindol-5-amine);bis(N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide);2-(4-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole is sourced from PubChem (CID 158671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).