tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride

C58H68BBrClN9O6 — CID 159072500

About tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride

tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride (PubChem CID 159072500) has the molecular formula C58H68BBrClN9O6 and a molecular weight of 1113.41 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride
• PubChem CID: 159072500
• Molecular Formula: C58H68BBrClN9O6
• Molecular Weight: 1113.41 g/mol
• Exact Mass: 1111.43
• IUPAC Name: tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1cncc(Br)c1.Cl.Cn1ccc2cc(-c3cncc(N)c3)ccc21.Cn1ccc2cc(-c3cncc(NC(=O)OC(C)(C)C)c3)ccc21.Cn1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C19H21N3O2.C15H20BNO2.C14H13N3.C10H13BrN2O2.ClH/c1-19(2,3)24-18(23)21-16-10-15(11-20-12-16)13-5-6-17-14(9-13)7-8-22(17)4;1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5;1-17-5-4-11-6-10(2-3-14(11)17)12-7-13(15)9-16-8-12;1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8;/h5-12H,1-4H3,(H,21,23);6-10H,1-5H3;2-9H,15H2,1H3;4-6H,1-3H3,(H,13,14);1H
• InChIKey: DJQZZEHHKIYEIP-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 174.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.41
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride?

The IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride (CID 159072500) is tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride.

What is the SMILES notation for tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride?

The canonical SMILES for tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride is CC(C)(C)OC(=O)Nc1cncc(Br)c1.Cl.Cn1ccc2cc(-c3cncc(N)c3)ccc21.Cn1ccc2cc(-c3cncc(NC(=O)OC(C)(C)C)c3)ccc21.Cn1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride?

The InChIKey is DJQZZEHHKIYEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C15H20BNO2.C14H13N3.C10H13BrN2O2.ClH/c1-19(2,3)24-18(23)21-16-10-15(11-20-12-16)13-5-6-17-14(9-13)7-8-22(17)4;1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5;1-17-5-4-11-6-10(2-3-14(11)17)12-7-13(15)9-16-8-12;1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8;/h5-12H,1-4H3,(H,21,23);6-10H,1-5H3;2-9H,15H2,1H3;4-6H,1-3H3,(H,13,14);1H.

What are the key properties of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride?

tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride has a molecular weight of 1113.41 g/mol, XLogP of 13.50, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylindol-5-yl)-3-pyridinyl]carbamate;5-(1-methylindol-5-yl)pyridin-3-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydrochloride is sourced from PubChem (CID 159072500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).