3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C90H112BBrI2N6O12 — CID 162022466

About 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 162022466) has the molecular formula C90H112BBrI2N6O12 and a molecular weight of 1814.44 g/mol. Its IUPAC name is 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• PubChem CID: 162022466
• Molecular Formula: C90H112BBrI2N6O12
• Molecular Weight: 1814.44 g/mol
• Exact Mass: 1812.57
• IUPAC Name: 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• SMILES: CC.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.COC.COC.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4[nH]3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.ICCCCI.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCn1c-3cc2ccccc21
• InChI: InChI=1S/C27H28N2O2.C24H24N2O2.C16H18BrNO2.C13H16BNO4.C4H8I2.2C2H6O.C2H6/c30-27(31)20-12-13-21-23(17-20)29-15-7-6-14-28-22-11-5-4-10-19(22)16-24(28)26(29)25(21)18-8-2-1-3-9-18;1-28-24(27)17-11-12-18-20(14-17)26-23(22(18)15-7-3-2-4-8-15)21-13-16-9-5-6-10-19(16)25-21;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;5-3-1-2-4-6;2*1-3-2;1-2/h4-5,10-13,16-18H,1-3,6-9,14-15H2,(H,30,31);5-6,9-15,25-26H,2-4,7-8H2,1H3;7-10,18H,2-6H2,1H3;4-8,17-18H,1-3H3;1-4H2;2*1-2H3;1-2H3
• InChIKey: YUXQNSQJQATDTK-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 237.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.44
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The IUPAC name of 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 162022466) is 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

What is the SMILES notation for 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The canonical SMILES for 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is CC.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.COC.COC.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4[nH]3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.ICCCCI.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCn1c-3cc2ccccc21.

What is the InChIKey of 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The InChIKey is YUXQNSQJQATDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2.C24H24N2O2.C16H18BrNO2.C13H16BNO4.C4H8I2.2C2H6O.C2H6/c30-27(31)20-12-13-21-23(17-20)29-15-7-6-14-28-22-11-5-4-10-19(22)16-24(28)26(29)25(21)18-8-2-1-3-9-18;1-28-24(27)17-11-12-18-20(14-17)26-23(22(18)15-7-3-2-4-8-15)21-13-16-9-5-6-10-19(16)25-21;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;5-3-1-2-4-6;2*1-3-2;1-2/h4-5,10-13,16-18H,1-3,6-9,14-15H2,(H,30,31);5-6,9-15,25-26H,2-4,7-8H2,1H3;7-10,18H,2-6H2,1H3;4-8,17-18H,1-3H3;1-4H2;2*1-2H3;1-2H3.

What are the key properties of 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 1814.44 g/mol, XLogP of 23.01, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 162022466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).