[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate

C36H31ClF2N4O7 — CID 123170377

About [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate (PubChem CID 123170377) has the molecular formula C36H31ClF2N4O7 and a molecular weight of 705.11 g/mol. Its IUPAC name is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
• PubChem CID: 123170377
• Molecular Formula: C36H31ClF2N4O7
• Molecular Weight: 705.11 g/mol
• Exact Mass: 704.18
• IUPAC Name: [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
• SMILES: CC(=O)c1cn(CC(=O)Oc2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12
• InChI: InChI=1S/C36H31ClF2N4O7/c1-19(44)27-16-42(30-8-6-23(46)11-25(27)30)18-34(48)50-24-7-9-31-26(12-24)28(20(2)45)15-41(31)17-33(47)43-14-22(38)10-32(43)36(49)40-13-21-4-3-5-29(37)35(21)39/h3-9,11-12,15-16,22,32,46H,10,13-14,17-18H2,1-2H3,(H,40,49)
• InChIKey: CERWALHKPAMUSK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 139.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate?

The IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate (CID 123170377) is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate.

What is the SMILES notation for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate?

The canonical SMILES for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate is CC(=O)c1cn(CC(=O)Oc2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.

What is the InChIKey of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate?

The InChIKey is CERWALHKPAMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF2N4O7/c1-19(44)27-16-42(30-8-6-23(46)11-25(27)30)18-34(48)50-24-7-9-31-26(12-24)28(20(2)45)15-41(31)17-33(47)43-14-22(38)10-32(43)36(49)40-13-21-4-3-5-29(37)35(21)39/h3-9,11-12,15-16,22,32,46H,10,13-14,17-18H2,1-2H3,(H,40,49).

What are the key properties of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate?

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate has a molecular weight of 705.11 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate is sourced from PubChem (CID 123170377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).