1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C31H39N5O3 — CID 134502238

About 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 134502238) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• PubChem CID: 134502238
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• SMILES: C=C/N=C(\C=C)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
• InChI: InChI=1S/C31H39N5O3/c1-7-24(32-8-2)19-35-15-13-23(14-16-35)21(4)36-22(5)29(25-11-9-10-12-27(25)36)31(38)33-18-26-28(39-6)17-20(3)34-30(26)37/h7-12,17,21,23H,1-2,13-16,18-19H2,3-6H3,(H,33,38)(H,34,37)/b32-24+/t21-/m1/s1
• InChIKey: LRPSZTQIVBKEFI-PVGSGDBZSA-N
• XLogP: 4.93
• TPSA: 91.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The IUPAC name of 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 134502238) is 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is C=C/N=C(\C=C)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1.

What is the InChIKey of 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The InChIKey is LRPSZTQIVBKEFI-PVGSGDBZSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-7-24(32-8-2)19-35-15-13-23(14-16-35)21(4)36-22(5)29(25-11-9-10-12-27(25)36)31(38)33-18-26-28(39-6)17-20(3)34-30(26)37/h7-12,17,21,23H,1-2,13-16,18-19H2,3-6H3,(H,33,38)(H,34,37)/b32-24+/t21-/m1/s1.

What are the key properties of 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[1-(2-ethenyliminobut-3-enyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 134502238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).