2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

C31H29N5O2 — CID 126300244

About 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (PubChem CID 126300244) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• PubChem CID: 126300244
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(CC#N)c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C31H29N5O2/c1-5-38-29-16-21(4)26(17-25(29)20(2)3)30-34-27-12-8-6-11-24(27)31(37)36(30)33-18-22-19-35(15-14-32)28-13-9-7-10-23(22)28/h6-13,16-20H,5,15H2,1-4H3
• InChIKey: NLMHBLCAWZQZHI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 85.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
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 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (CID 126300244) is 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(CC#N)c3ccccc23)cc1C(C)C.

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

The InChIKey is NLMHBLCAWZQZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-5-38-29-16-21(4)26(17-25(29)20(2)3)30-34-27-12-8-6-11-24(27)31(37)36(30)33-18-22-19-35(15-14-32)28-13-9-7-10-23(22)28/h6-13,16-20H,5,15H2,1-4H3.

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

2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile has a molecular weight of 503.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126300244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).