10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C30H30Cl2N2O3 — CID 6220197

About 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 6220197) has the molecular formula C30H30Cl2N2O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 6220197
• Molecular Formula: C30H30Cl2N2O3
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.16
• IUPAC Name: 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: CCOc1cc(/C=C/C23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H30Cl2N2O3/c1-4-36-27-17-20(9-12-26(27)37-19-21-10-11-22(31)18-24(21)32)13-15-30-29(2,3)23-7-5-6-8-25(23)34(30)16-14-28(35)33-30/h5-13,15,17-18H,4,14,16,19H2,1-3H3,(H,33,35)/b15-13+
• InChIKey: MWIITNWGIHMAEQ-FYWRMAATSA-N
• XLogP: 7.00
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 6220197) is 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCOc1cc(/C=C/C23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is MWIITNWGIHMAEQ-FYWRMAATSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3/c1-4-36-27-17-20(9-12-26(27)37-19-21-10-11-22(31)18-24(21)32)13-15-30-29(2,3)23-7-5-6-8-25(23)34(30)16-14-28(35)33-30/h5-13,15,17-18H,4,14,16,19H2,1-3H3,(H,33,35)/b15-13+.

What are the key properties of 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 537.49 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 6220197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).