3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C37H35ClN4O2 — CID 126313537

About 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126313537) has the molecular formula C37H35ClN4O2 and a molecular weight of 603.17 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126313537
• Molecular Formula: C37H35ClN4O2
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.24
• IUPAC Name: 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C37H35ClN4O2/c1-6-44-35-19-24(4)31(20-30(35)23(2)3)36-40-33-13-9-7-12-29(33)37(43)42(36)39-21-32-25(5)41(34-14-10-8-11-28(32)34)22-26-15-17-27(38)18-16-26/h7-21,23H,6,22H2,1-5H3
• InChIKey: SPDQOJPNAWSNPD-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126313537) is 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1C(C)C.

What is the InChIKey of 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is SPDQOJPNAWSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O2/c1-6-44-35-19-24(4)31(20-30(35)23(2)3)36-40-33-13-9-7-12-29(33)37(43)42(36)39-21-32-25(5)41(34-14-10-8-11-28(32)34)22-26-15-17-27(38)18-16-26/h7-21,23H,6,22H2,1-5H3.

What are the key properties of 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 603.17 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126313537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).