[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H22N2O4 — CID 2125094

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2125094) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 2125094
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1C
• InChI: InChI=1S/C25H22N2O4/c1-14-21(16(3)28)15(2)27-22(14)25(30)31-24(17-9-5-4-6-10-17)23(29)19-13-26-20-12-8-7-11-18(19)20/h4-13,24,26-27H,1-3H3/t24-/m0/s1
• InChIKey: NDVACJGSNGGFTG-DEOSSOPVSA-N
• XLogP: 5.10
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2125094) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1C.

What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is NDVACJGSNGGFTG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-14-21(16(3)28)15(2)27-22(14)25(30)31-24(17-9-5-4-6-10-17)23(29)19-13-26-20-12-8-7-11-18(19)20/h4-13,24,26-27H,1-3H3/t24-/m0/s1.

What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2125094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).