tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C85H102BBrCl3N9O14 — CID 158552219

About tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 158552219) has the molecular formula C85H102BBrCl3N9O14 and a molecular weight of 1670.87 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

• Compound Name: tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• PubChem CID: 158552219
• Molecular Formula: C85H102BBrCl3N9O14
• Molecular Weight: 1670.87 g/mol
• Exact Mass: 1667.59
• IUPAC Name: tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• SMILES: C.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(Cl)c2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1.CC(C)n1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3Cl)ccc21.CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.O=C(O)C1(O)CC1
• InChI: InChI=1S/C26H28ClN3O3.C24H26ClN3O3.C16H20BrClN2O3.C14H18BNO2.C4H6O3.CH4/c1-17(2)30-10-7-19-15-18(4-6-23(19)30)21-5-3-20(16-22(21)27)24(31)28-11-13-29(14-12-28)25(32)26(33)8-9-26;1-24(2,3)31-23(30)28-12-10-27(11-13-28)22(29)18-4-6-19(20(25)15-18)16-5-7-21-17(14-16)8-9-26-21;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)11-4-5-12(17)13(18)10-11;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;5-3(6)4(7)1-2-4;/h3-7,10,15-17,33H,8-9,11-14H2,1-2H3;4-9,14-15,26H,10-13H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-9,16H,1-4H3;7H,1-2H2,(H,5,6);1H4
• InChIKey: HPVZWDGZSCQRQH-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 273.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.87
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The IUPAC name of tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 158552219) is tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

What is the SMILES notation for tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The canonical SMILES for tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is C.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(Cl)c2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1.CC(C)n1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3Cl)ccc21.CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.O=C(O)C1(O)CC1.

What is the InChIKey of tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The InChIKey is HPVZWDGZSCQRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3.C24H26ClN3O3.C16H20BrClN2O3.C14H18BNO2.C4H6O3.CH4/c1-17(2)30-10-7-19-15-18(4-6-23(19)30)21-5-3-20(16-22(21)27)24(31)28-11-13-29(14-12-28)25(32)26(33)8-9-26;1-24(2,3)31-23(30)28-12-10-27(11-13-28)22(29)18-4-6-19(20(25)15-18)16-5-7-21-17(14-16)8-9-26-21;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)11-4-5-12(17)13(18)10-11;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;5-3(6)4(7)1-2-4;/h3-7,10,15-17,33H,8-9,11-14H2,1-2H3;4-9,14-15,26H,10-13H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-9,16H,1-4H3;7H,1-2H2,(H,5,6);1H4.

What are the key properties of tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1670.87 g/mol, XLogP of 16.03, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-bromo-3-chlorobenzoyl)piperazine-1-carboxylate;tert-butyl 4-[3-chloro-4-(1H-indol-5-yl)benzoyl]piperazine-1-carboxylate;[3-chloro-4-(1-propan-2-ylindol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone;1-hydroxycyclopropane-1-carboxylic acid;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 158552219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).