[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

C27H29BN6O4 — CID 145205955

About [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205955) has the molecular formula C27H29BN6O4 and a molecular weight of 512.38 g/mol. Its IUPAC name is [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205955
• Molecular Formula: C27H29BN6O4
• Molecular Weight: 512.38 g/mol
• Exact Mass: 512.23
• IUPAC Name: [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC1Cc2c(C(N)=O)cccc2N1c1nc(NCc2cccc(B(O)O)c2)c2cccc(OCCN)c2n1
• InChI: InChI=1S/C27H29BN6O4/c1-16-13-21-19(25(30)35)7-3-9-22(21)34(16)27-32-24-20(8-4-10-23(24)38-12-11-29)26(33-27)31-15-17-5-2-6-18(14-17)28(36)37/h2-10,14,16,36-37H,11-13,15,29H2,1H3,(H2,30,35)(H,31,32,33)
• InChIKey: QYOFLZFBEVEGPH-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
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-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205955) is [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nc(NCc2cccc(B(O)O)c2)c2cccc(OCCN)c2n1.

What is the InChIKey of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is QYOFLZFBEVEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BN6O4/c1-16-13-21-19(25(30)35)7-3-9-22(21)34(16)27-32-24-20(8-4-10-23(24)38-12-11-29)26(33-27)31-15-17-5-2-6-18(14-17)28(36)37/h2-10,14,16,36-37H,11-13,15,29H2,1H3,(H2,30,35)(H,31,32,33).

What are the key properties of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 512.38 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).