ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate

C32H32N4O4 — CID 126300293

About ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate

ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate (PubChem CID 126300293) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate
• PubChem CID: 126300293
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C32H32N4O4/c1-6-40-30(37)19-35-18-22(23-11-8-10-14-28(23)35)17-33-36-31(34-27-13-9-7-12-24(27)32(36)38)26-16-25(20(2)3)29(39-5)15-21(26)4/h7-18,20H,6,19H2,1-5H3
• InChIKey: LIZVRMCTKVTTQO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate (CID 126300293) is ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate?

The InChIKey is LIZVRMCTKVTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-6-40-30(37)19-35-18-22(23-11-8-10-14-28(23)35)17-33-36-31(34-27-13-9-7-12-24(27)32(36)38)26-16-25(20(2)3)29(39-5)15-21(26)4/h7-18,20H,6,19H2,1-5H3.

What are the key properties of ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate?

ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate has a molecular weight of 536.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetate is sourced from PubChem (CID 126300293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).