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

C105H99Cl5F4IN13O9 — CID 159809369

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

1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole (PubChem CID 159809369) has the molecular formula C105H99Cl5F4IN13O9 and a molecular weight of 2067.19 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole.

Molecular Properties

• Compound Name: 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole
• PubChem CID: 159809369
• Molecular Formula: C105H99Cl5F4IN13O9
• Molecular Weight: 2067.19 g/mol
• Exact Mass: 2063.51
• IUPAC Name: 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole
• SMILES: CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.Clc1ccc(I)cc1
• InChI: InChI=1S/C29H28ClF2N3O2.C16H13ClN2O2.2C16H15ClN2.C12H14F2N2O3.C10H10N2O2.C6H4ClI/c1-4-35-24-10-5-18(11-21(24)14-25(35)20-6-8-22(30)9-7-20)13-26(36)23-12-19(15-33-27(23)28(31)32)16-34-29(37)17(2)3;1-2-18-15-8-7-14(19(20)21)9-12(15)10-16(18)11-3-5-13(17)6-4-11;2*1-2-19-15-8-7-14(18)9-12(15)10-16(19)11-3-5-13(17)6-4-11;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;7-5-1-3-6(8)4-2-5/h5-12,14-15,17,28H,4,13,16H2,1-3H3,(H,34,37);3-10H,2H2,1H3;2*3-10H,2,18H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);3-7H,2H2,1H3;1-4H
• InChIKey: NKVBDKVYTZVXTM-UHFFFAOYSA-N
• XLogP: 28.53
• TPSA: 301.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.19
LogP ≤ 5	28.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole?

The IUPAC name of 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole (CID 159809369) is 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole.

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

The canonical SMILES for 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.Clc1ccc(I)cc1.

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

The InChIKey is NKVBDKVYTZVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O2.C16H13ClN2O2.2C16H15ClN2.C12H14F2N2O3.C10H10N2O2.C6H4ClI/c1-4-35-24-10-5-18(11-21(24)14-25(35)20-6-8-22(30)9-7-20)13-26(36)23-12-19(15-33-27(23)28(31)32)16-34-29(37)17(2)3;1-2-18-15-8-7-14(19(20)21)9-12(15)10-16(18)11-3-5-13(17)6-4-11;2*1-2-19-15-8-7-14(18)9-12(15)10-16(19)11-3-5-13(17)6-4-11;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;7-5-1-3-6(8)4-2-5/h5-12,14-15,17,28H,4,13,16H2,1-3H3,(H,34,37);3-10H,2H2,1H3;2*3-10H,2,18H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);3-7H,2H2,1H3;1-4H.

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

1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole has a molecular weight of 2067.19 g/mol, XLogP of 28.53, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-iodobenzene;bis(2-(4-chlorophenyl)-1-ethylindol-5-amine);N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-methylpropanamide;2-(4-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole is sourced from PubChem (CID 159809369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).