[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid

C28H36N3O8P — CID 163923389

About [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid

[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid (PubChem CID 163923389) has the molecular formula C28H36N3O8P and a molecular weight of 573.58 g/mol. Its IUPAC name is [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid
• PubChem CID: 163923389
• Molecular Formula: C28H36N3O8P
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.22
• IUPAC Name: [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCCC3=O)C(=O)COP(C)(=O)O)cc12
• InChI: InChI=1S/C28H36N3O8P/c1-38-25-11-5-9-20-19(25)13-22(29-20)28(35)31-14-17-7-3-8-18(17)26(31)27(34)30-21(12-16-6-4-10-23(16)32)24(33)15-39-40(2,36)37/h5,9,11,13,16-18,21,26,29H,3-4,6-8,10,12,14-15H2,1-2H3,(H,30,34)(H,36,37)
• InChIKey: VVFMAJGXELDEIS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid?

The IUPAC name of [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid (CID 163923389) is [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid.

What is the SMILES notation for [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid?

The canonical SMILES for [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid is COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCCC3=O)C(=O)COP(C)(=O)O)cc12.

What is the InChIKey of [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid?

The InChIKey is VVFMAJGXELDEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N3O8P/c1-38-25-11-5-9-20-19(25)13-22(29-20)28(35)31-14-17-7-3-8-18(17)26(31)27(34)30-21(12-16-6-4-10-23(16)32)24(33)15-39-40(2,36)37/h5,9,11,13,16-18,21,26,29H,3-4,6-8,10,12,14-15H2,1-2H3,(H,30,34)(H,36,37).

What are the key properties of [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid?

[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid has a molecular weight of 573.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid is sourced from PubChem (CID 163923389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).