3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one

C33H36N2O2 — CID 143715952

About 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one

3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one (PubChem CID 143715952) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one
• PubChem CID: 143715952
• Molecular Formula: C33H36N2O2
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.28
• IUPAC Name: 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one
• SMILES: C=C(C)Cc1cc(Cn2c(C(=C)O)c(-c3ccc[nH]c3=O)c3c(C)c(/C=C\C)c(C)cc32)c(C)cc1C
• InChI: InChI=1S/C33H36N2O2/c1-9-11-27-22(6)16-29-30(23(27)7)31(28-12-10-13-34-33(28)37)32(24(8)36)35(29)18-26-17-25(14-19(2)3)20(4)15-21(26)5/h9-13,15-17,36H,2,8,14,18H2,1,3-7H3,(H,34,37)/b11-9-
• InChIKey: DZKBDJBQKXMZQQ-LUAWRHEFSA-N
• XLogP: 7.96
• TPSA: 58.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one (CID 143715952) is 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one is C=C(C)Cc1cc(Cn2c(C(=C)O)c(-c3ccc[nH]c3=O)c3c(C)c(/C=C\C)c(C)cc32)c(C)cc1C.

What is the InChIKey of 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one?

The InChIKey is DZKBDJBQKXMZQQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-9-11-27-22(6)16-29-30(23(27)7)31(28-12-10-13-34-33(28)37)32(24(8)36)35(29)18-26-17-25(14-19(2)3)20(4)15-21(26)5/h9-13,15-17,36H,2,8,14,18H2,1,3-7H3,(H,34,37)/b11-9-.

What are the key properties of 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one?

3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one has a molecular weight of 492.66 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 143715952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).