8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C32H32N4O — CID 4889001

About 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 4889001) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 4889001
• Molecular Formula: C32H32N4O
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.26
• IUPAC Name: 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1
• InChI: InChI=1S/C32H32N4O/c1-22-10-13-24(14-11-22)30-25(21-36(34-30)26-8-6-5-7-9-26)16-18-32-31(3,4)27-20-23(2)12-15-28(27)35(32)19-17-29(37)33-32/h5-16,18,20-21H,17,19H2,1-4H3,(H,33,37)
• InChIKey: HGOUWMFUAQVPIB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 4889001) is 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1.

What is the InChIKey of 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is HGOUWMFUAQVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O/c1-22-10-13-24(14-11-22)30-25(21-36(34-30)26-8-6-5-7-9-26)16-18-32-31(3,4)27-20-23(2)12-15-28(27)35(32)19-17-29(37)33-32/h5-16,18,20-21H,17,19H2,1-4H3,(H,33,37).

What are the key properties of 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 488.64 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 4889001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).