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

C27H34N2O3 — CID 4836891

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

10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 4836891) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 4836891
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: CCCOc1ccc(C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OCC
• InChI: InChI=1S/C27H34N2O3/c1-6-16-32-23-11-9-20(18-24(23)31-7-2)12-14-27-26(4,5)21-17-19(3)8-10-22(21)29(27)15-13-25(30)28-27/h8-12,14,17-18H,6-7,13,15-16H2,1-5H3,(H,28,30)
• InChIKey: MJLBZDDHZPUNCU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 4836891) is 10a-[2-(3-ethoxy-4-propoxyphenyl)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-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCCOc1ccc(C=CC23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OCC.

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

The InChIKey is MJLBZDDHZPUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-6-16-32-23-11-9-20(18-24(23)31-7-2)12-14-27-26(4,5)21-17-19(3)8-10-22(21)29(27)15-13-25(30)28-27/h8-12,14,17-18H,6-7,13,15-16H2,1-5H3,(H,28,30).

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

10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 434.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 4836891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).