(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C28H36N2O3 — CID 163052041

About (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163052041) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 163052041
• Molecular Formula: C28H36N2O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.27
• IUPAC Name: (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: CCCCCOc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OCC
• InChI: InChI=1S/C28H36N2O3/c1-5-7-10-19-33-24-14-13-21(20-25(24)32-6-2)15-17-28-27(3,4)22-11-8-9-12-23(22)30(28)18-16-26(31)29-28/h8-9,11-15,17,20H,5-7,10,16,18-19H2,1-4H3,(H,29,31)/t28-/m0/s1
• InChIKey: MBFGSOVOGFPPMA-NDEPHWFRSA-N
• XLogP: 5.68
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163052041) is (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCCCCOc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OCC.

What is the InChIKey of (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is MBFGSOVOGFPPMA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-7-10-19-33-24-14-13-21(20-25(24)32-6-2)15-17-28-27(3,4)22-11-8-9-12-23(22)30(28)18-16-26(31)29-28/h8-9,11-15,17,20H,5-7,10,16,18-19H2,1-4H3,(H,29,31)/t28-/m0/s1.

What are the key properties of (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 448.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163052041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).