(2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid

C29H21ClN4O4 — CID 126291054

About (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid

(2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid (PubChem CID 126291054) has the molecular formula C29H21ClN4O4 and a molecular weight of 524.96 g/mol. Its IUPAC name is (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid
• PubChem CID: 126291054
• Molecular Formula: C29H21ClN4O4
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.13
• IUPAC Name: (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid
• SMILES: Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O
• InChI: InChI=1S/C29H21ClN4O4/c1-16-22(20-7-4-6-10-24(20)33(16)17(2)29(36)37)15-31-34-27(32-23-9-5-3-8-21(23)28(34)35)26-14-18-13-19(30)11-12-25(18)38-26/h3-15,17H,1-2H3,(H,36,37)/t17-/m0/s1
• InChIKey: MHUQLMBTSSXCJC-KRWDZBQOSA-N
• XLogP: 6.25
• TPSA: 102.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid (CID 126291054) is (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid is Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid?

The InChIKey is MHUQLMBTSSXCJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H21ClN4O4/c1-16-22(20-7-4-6-10-24(20)33(16)17(2)29(36)37)15-31-34-27(32-23-9-5-3-8-21(23)28(34)35)26-14-18-13-19(30)11-12-25(18)38-26/h3-15,17H,1-2H3,(H,36,37)/t17-/m0/s1.

What are the key properties of (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid?

(2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid has a molecular weight of 524.96 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 126291054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).