10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C26H30N2O3 — CID 4834577

About 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 4834577) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 4834577
• Molecular Formula: C26H30N2O3
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.23
• IUPAC Name: 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: C=CCOc1ccc(C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC
• InChI: InChI=1S/C26H30N2O3/c1-6-15-31-22-10-8-19(17-23(22)30-5)11-13-26-25(3,4)20-16-18(2)7-9-21(20)28(26)14-12-24(29)27-26/h6-11,13,16-17H,1,12,14-15H2,2-5H3,(H,27,29)
• InChIKey: FNGMFYFFMXXCII-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 4834577) is 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

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

The canonical SMILES for 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is C=CCOc1ccc(C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC.

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

The InChIKey is FNGMFYFFMXXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-6-15-31-22-10-8-19(17-23(22)30-5)11-13-26-25(3,4)20-16-18(2)7-9-21(20)28(26)14-12-24(29)27-26/h6-11,13,16-17H,1,12,14-15H2,2-5H3,(H,27,29).

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

10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 418.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 4834577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).