3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

C44H52BBrN8O4 — CID 158560031

About 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (PubChem CID 158560031) has the molecular formula C44H52BBrN8O4 and a molecular weight of 847.67 g/mol. Its IUPAC name is 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• PubChem CID: 158560031
• Molecular Formula: C44H52BBrN8O4
• Molecular Weight: 847.67 g/mol
• Exact Mass: 846.34
• IUPAC Name: 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• SMILES: Cc1c(N)cncc1Br.Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2CCCO.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2CCCO
• InChI: InChI=1S/C19H25BN2O3.C19H20N4O.C6H7BrN2/c1-13-9-17-15(10-14(13)11-21)16(12-22(17)7-6-8-23)20-24-18(2,3)19(4,5)25-20;1-12-6-19-15(7-14(12)8-20)17(11-23(19)4-3-5-24)16-9-22-10-18(21)13(16)2;1-4-5(7)2-9-3-6(4)8/h9-10,12,23H,6-8H2,1-5H3;6-7,9-11,24H,3-5,21H2,1-2H3;2-3H,8H2,1H3
• InChIKey: HQTOHWDPKCLUFQ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 194.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.67
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
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-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The IUPAC name of 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (CID 158560031) is 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

What is the SMILES notation for 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The canonical SMILES for 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is Cc1c(N)cncc1Br.Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2CCCO.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2CCCO.

What is the InChIKey of 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The InChIKey is HQTOHWDPKCLUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3.C19H20N4O.C6H7BrN2/c1-13-9-17-15(10-14(13)11-21)16(12-22(17)7-6-8-23)20-24-18(2,3)19(4,5)25-20;1-12-6-19-15(7-14(12)8-20)17(11-23(19)4-3-5-24)16-9-22-10-18(21)13(16)2;1-4-5(7)2-9-3-6(4)8/h9-10,12,23H,6-8H2,1-5H3;6-7,9-11,24H,3-5,21H2,1-2H3;2-3H,8H2,1H3.

What are the key properties of 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile has a molecular weight of 847.67 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;5-bromo-4-methylpyridin-3-amine;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is sourced from PubChem (CID 158560031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).