ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate

C32H35N5O5 — CID 69457944

About ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate

ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate (PubChem CID 69457944) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate
• PubChem CID: 69457944
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(Nc2cc(CN3C(=O)N(c4ccc5c(c4)N(C(C)=O)CC5(C)C)C(=O)C3(C)C)ccn2)c1
• InChI: InChI=1S/C32H35N5O5/c1-7-42-28(39)22-9-8-10-23(16-22)34-27-15-21(13-14-33-27)18-36-30(41)37(29(40)32(36,5)6)24-11-12-25-26(17-24)35(20(2)38)19-31(25,3)4/h8-17H,7,18-19H2,1-6H3,(H,33,34)
• InChIKey: HSUVELMQUVRVTP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate?

The IUPAC name of ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate (CID 69457944) is ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate is CCOC(=O)c1cccc(Nc2cc(CN3C(=O)N(c4ccc5c(c4)N(C(C)=O)CC5(C)C)C(=O)C3(C)C)ccn2)c1.

What is the InChIKey of ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate?

The InChIKey is HSUVELMQUVRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-7-42-28(39)22-9-8-10-23(16-22)34-27-15-21(13-14-33-27)18-36-30(41)37(29(40)32(36,5)6)24-11-12-25-26(17-24)35(20(2)38)19-31(25,3)4/h8-17H,7,18-19H2,1-6H3,(H,33,34).

What are the key properties of ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate?

ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate has a molecular weight of 569.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 69457944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).