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

C116H108Cl5F6IN12O14 — CID 161176858

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

1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole (PubChem CID 161176858) has the molecular formula C116H108Cl5F6IN12O14 and a molecular weight of 2312.37 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole.

Molecular Properties

• Compound Name: 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole
• PubChem CID: 161176858
• Molecular Formula: C116H108Cl5F6IN12O14
• Molecular Weight: 2312.37 g/mol
• Exact Mass: 2308.55
• IUPAC Name: 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole
• SMILES: CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@@H]2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@@H]2CCOC2)c1
• InChI: InChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H13F3N2O3.C12H12N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);1-3,5,7,11H,4,6,8H2;1-4H/t24-;3*16-;;11-;/m1111.1./s1
• InChIKey: URXRLSOWXCWCAG-UCOUNJHUSA-N
• XLogP: 29.31
• TPSA: 335.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2312.37
LogP ≤ 5	29.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole?

The IUPAC name of 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole (CID 161176858) is 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole.

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

The canonical SMILES for 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole is CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@@H]2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@@H]2CCOC2)c1.

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

The InChIKey is URXRLSOWXCWCAG-UCOUNJHUSA-N. The full InChI is InChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H13F3N2O3.C12H12N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19);1-3,5,7,11H,4,6,8H2;1-4H/t24-;3*16-;;11-;/m1111.1./s1.

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

1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole has a molecular weight of 2312.37 g/mol, XLogP of 29.31, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3R)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3R)-oxolan-3-yl]indole is sourced from PubChem (CID 161176858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).