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

C44H48BBrF2N6O4 — CID 157498549

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

3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (PubChem CID 157498549) has the molecular formula C44H48BBrF2N6O4 and a molecular weight of 853.62 g/mol. Its IUPAC name is 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• PubChem CID: 157498549
• Molecular Formula: C44H48BBrF2N6O4
• Molecular Weight: 853.62 g/mol
• Exact Mass: 852.30
• IUPAC Name: 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• SMILES: Cc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCO.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2CCCO.Nc1cccc(Br)c1F
• InChI: InChI=1S/C19H25BN2O3.C19H18FN3O.C6H5BrFN/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;1-12-8-18-15(9-13(12)10-21)16(11-23(18)6-3-7-24)14-4-2-5-17(22)19(14)20;7-4-2-1-3-5(9)6(4)8/h9-10,12,23H,6-8H2,1-5H3;2,4-5,8-9,11,24H,3,6-7,22H2,1H3;1-3H,9H2
• InChIKey: BYCYEBKFRHEGAZ-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 168.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.62
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (CID 157498549) is 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCO.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2CCCO.Nc1cccc(Br)c1F.

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

The InChIKey is BYCYEBKFRHEGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3.C19H18FN3O.C6H5BrFN/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;1-12-8-18-15(9-13(12)10-21)16(11-23(18)6-3-7-24)14-4-2-5-17(22)19(14)20;7-4-2-1-3-5(9)6(4)8/h9-10,12,23H,6-8H2,1-5H3;2,4-5,8-9,11,24H,3,6-7,22H2,1H3;1-3H,9H2.

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

3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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 853.62 g/mol, XLogP of 8.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;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 157498549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).