3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid

C29H31N5O4 — CID 69458883

About 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid

3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid (PubChem CID 69458883) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid
• PubChem CID: 69458883
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid
• SMILES: CN1CC(C)(C)c2ccc(N3C(=O)N(Cc4ccnc(Nc5cccc(C(=O)O)c5)c4)C(C)(C)C3=O)cc21
• InChI: InChI=1S/C29H31N5O4/c1-28(2)17-32(5)23-15-21(9-10-22(23)28)34-26(37)29(3,4)33(27(34)38)16-18-11-12-30-24(13-18)31-20-8-6-7-19(14-20)25(35)36/h6-15H,16-17H2,1-5H3,(H,30,31)(H,35,36)
• InChIKey: HXKCOWPESVWPCU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid (CID 69458883) is 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid is CN1CC(C)(C)c2ccc(N3C(=O)N(Cc4ccnc(Nc5cccc(C(=O)O)c5)c4)C(C)(C)C3=O)cc21.

What is the InChIKey of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid?

The InChIKey is HXKCOWPESVWPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-28(2)17-32(5)23-15-21(9-10-22(23)28)34-26(37)29(3,4)33(27(34)38)16-18-11-12-30-24(13-18)31-20-8-6-7-19(14-20)25(35)36/h6-15H,16-17H2,1-5H3,(H,30,31)(H,35,36).

What are the key properties of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid?

3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid has a molecular weight of 513.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-(1,3,3-trimethyl-2H-indol-6-yl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 69458883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).