[1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid

C27H28ClFN3O6P — CID 118330247

About [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid

[1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid (PubChem CID 118330247) has the molecular formula C27H28ClFN3O6P and a molecular weight of 575.96 g/mol. Its IUPAC name is [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid
• PubChem CID: 118330247
• Molecular Formula: C27H28ClFN3O6P
• Molecular Weight: 575.96 g/mol
• Exact Mass: 575.14
• IUPAC Name: [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12
• InChI: InChI=1S/C27H28ClFN3O6P/c1-15(33)21-13-31(23-10-18(39(36,37)38)8-9-20(21)23)14-24(34)32-12-17-5-2-6-19(17)26(32)27(35)30-11-16-4-3-7-22(28)25(16)29/h3-4,7-10,13,17,19,26H,2,5-6,11-12,14H2,1H3,(H,30,35)(H2,36,37,38)/t17-,19-,26-/m0/s1
• InChIKey: LQEKFFTXFBFBHM-IAKTWSEQSA-N
• XLogP: 3.38
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.96
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid?

The IUPAC name of [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid (CID 118330247) is [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid.

What is the SMILES notation for [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid?

The canonical SMILES for [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12.

What is the InChIKey of [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid?

The InChIKey is LQEKFFTXFBFBHM-IAKTWSEQSA-N. The full InChI is InChI=1S/C27H28ClFN3O6P/c1-15(33)21-13-31(23-10-18(39(36,37)38)8-9-20(21)23)14-24(34)32-12-17-5-2-6-19(17)26(32)27(35)30-11-16-4-3-7-22(28)25(16)29/h3-4,7-10,13,17,19,26H,2,5-6,11-12,14H2,1H3,(H,30,35)(H2,36,37,38)/t17-,19-,26-/m0/s1.

What are the key properties of [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid?

[1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid has a molecular weight of 575.96 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid is sourced from PubChem (CID 118330247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).