3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate

C108H136BBrCl5N17O15 — CID 162101607

About 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate

3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate (PubChem CID 162101607) has the molecular formula C108H136BBrCl5N17O15 and a molecular weight of 2180.36 g/mol. Its IUPAC name is 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate.

Molecular Properties

• Compound Name: 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate
• PubChem CID: 162101607
• Molecular Formula: C108H136BBrCl5N17O15
• Molecular Weight: 2180.36 g/mol
• Exact Mass: 2175.81
• IUPAC Name: 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate
• SMILES: C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc(Cl)c1Cl.CC(C)Cc1c(C(=O)O)ccc2c(-c3ncnc(N)c3Cl)cn(C)c12.CC(C)Cc1c(C(N)=O)ccc2c(-c3ncnc(N)c3Cl)cn(C)c12.COC(=O)c1ccc2c(-c3ncnc(C)c3Cl)cn(C)c2c1CC(C)C.COC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c2c1CC(C)C.COC(=O)c1ccc2c(Br)cn(C)c2c1CC(C)C
• InChI: InChI=1S/C21H30BNO4.C20H22ClN3O2.C18H20ClN5O.C18H19ClN4O2.C15H18BrNO2.C14H19Cl2N3O4.2CH4/c1-13(2)11-16-14(19(24)25-8)9-10-15-17(12-23(7)18(15)16)22-26-20(3,4)21(5,6)27-22;1-11(2)8-15-14(20(25)26-5)7-6-13-16(9-24(4)19(13)15)18-17(21)12(3)22-10-23-18;1-9(2)6-12-11(18(21)25)5-4-10-13(7-24(3)16(10)12)15-14(19)17(20)23-8-22-15;1-9(2)6-12-11(18(24)25)5-4-10-13(7-23(3)16(10)12)15-14(19)17(20)22-8-21-15;1-9(2)7-12-10(15(18)19-4)5-6-11-13(16)8-17(3)14(11)12;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)10-8(15)9(16)17-7-18-10;;/h9-10,12-13H,11H2,1-8H3;6-7,9-11H,8H2,1-5H3;4-5,7-9H,6H2,1-3H3,(H2,21,25)(H2,20,22,23);4-5,7-9H,6H2,1-3H3,(H,24,25)(H2,20,21,22);5-6,8-9H,7H2,1-4H3;7H,1-6H3;2*1H4
• InChIKey: ZEYPJHYNZBIWTF-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 413.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.36
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate?

The IUPAC name of 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate (CID 162101607) is 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate.

What is the SMILES notation for 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate?

The canonical SMILES for 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate is C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc(Cl)c1Cl.CC(C)Cc1c(C(=O)O)ccc2c(-c3ncnc(N)c3Cl)cn(C)c12.CC(C)Cc1c(C(N)=O)ccc2c(-c3ncnc(N)c3Cl)cn(C)c12.COC(=O)c1ccc2c(-c3ncnc(C)c3Cl)cn(C)c2c1CC(C)C.COC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c2c1CC(C)C.COC(=O)c1ccc2c(Br)cn(C)c2c1CC(C)C.

What is the InChIKey of 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate?

The InChIKey is ZEYPJHYNZBIWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4.C20H22ClN3O2.C18H20ClN5O.C18H19ClN4O2.C15H18BrNO2.C14H19Cl2N3O4.2CH4/c1-13(2)11-16-14(19(24)25-8)9-10-15-17(12-23(7)18(15)16)22-26-20(3,4)21(5,6)27-22;1-11(2)8-15-14(20(25)26-5)7-6-13-16(9-24(4)19(13)15)18-17(21)12(3)22-10-23-18;1-9(2)6-12-11(18(21)25)5-4-10-13(7-24(3)16(10)12)15-14(19)17(20)23-8-22-15;1-9(2)6-12-11(18(24)25)5-4-10-13(7-23(3)16(10)12)15-14(19)17(20)22-8-21-15;1-9(2)7-12-10(15(18)19-4)5-6-11-13(16)8-17(3)14(11)12;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)10-8(15)9(16)17-7-18-10;;/h9-10,12-13H,11H2,1-8H3;6-7,9-11H,8H2,1-5H3;4-5,7-9H,6H2,1-3H3,(H2,21,25)(H2,20,22,23);4-5,7-9H,6H2,1-3H3,(H,24,25)(H2,20,21,22);5-6,8-9H,7H2,1-4H3;7H,1-6H3;2*1H4.

What are the key properties of 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate?

3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate has a molecular weight of 2180.36 g/mol, XLogP of 24.64, 20 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate is sourced from PubChem (CID 162101607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).