3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate

C64H78BBrN6O8 — CID 158172292

About 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate

3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 158172292) has the molecular formula C64H78BBrN6O8 and a molecular weight of 1150.08 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
• PubChem CID: 158172292
• Molecular Formula: C64H78BBrN6O8
• Molecular Weight: 1150.08 g/mol
• Exact Mass: 1148.52
• IUPAC Name: 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC(O)CC1
• InChI: InChI=1S/C29H33N3O3.C19H28BNO4.C16H17BrN2O/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4;1-17(2,3)23-16(22)21-12-11-13-14(9-8-10-15(13)21)20-24-18(4,5)19(6,7)25-20;1-10-6-16-14(7-11(10)8-18)15(17)9-19(16)12-2-4-13(20)5-3-12/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3;8-10H,11-12H2,1-7H3;6-7,9,12-13,20H,2-5H2,1H3
• InChIKey: FXPGNJHSHYLRQY-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 175.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.08
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?

The IUPAC name of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (CID 158172292) is 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC(O)CC1.

What is the InChIKey of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?

The InChIKey is FXPGNJHSHYLRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C19H28BNO4.C16H17BrN2O/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4;1-17(2,3)23-16(22)21-12-11-13-14(9-8-10-15(13)21)20-24-18(4,5)19(6,7)25-20;1-10-6-16-14(7-11(10)8-18)15(17)9-19(16)12-2-4-13(20)5-3-12/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3;8-10H,11-12H2,1-7H3;6-7,9,12-13,20H,2-5H2,1H3.

What are the key properties of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?

3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 1150.08 g/mol, XLogP of 13.61, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 158172292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).