[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

C22H26BN7O3 — CID 140755718

About [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755718) has the molecular formula C22H26BN7O3 and a molecular weight of 447.31 g/mol. Its IUPAC name is [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 140755718
• Molecular Formula: C22H26BN7O3
• Molecular Weight: 447.31 g/mol
• Exact Mass: 447.22
• IUPAC Name: [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC1Cc2c(C(N)=O)cccc2N1c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1
• InChI: InChI=1S/C22H26BN7O3/c1-13-10-17-16(19(24)31)8-5-9-18(17)30(13)22-27-20(26-21(28-22)29(2)3)25-12-14-6-4-7-15(11-14)23(32)33/h4-9,11,13,32-33H,10,12H2,1-3H3,(H2,24,31)(H,25,26,27,28)
• InChIKey: NBIBSWUBCMTVSJ-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.31
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (CID 140755718) is [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1.

What is the InChIKey of [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is NBIBSWUBCMTVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN7O3/c1-13-10-17-16(19(24)31)8-5-9-18(17)30(13)22-27-20(26-21(28-22)29(2)3)25-12-14-6-4-7-15(11-14)23(32)33/h4-9,11,13,32-33H,10,12H2,1-3H3,(H2,24,31)(H,25,26,27,28).

What are the key properties of [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?

[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 447.31 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).