[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate

C30H27ClF2N4O5S — CID 147878794

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate (PubChem CID 147878794) has the molecular formula C30H27ClF2N4O5S and a molecular weight of 629.09 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate
• PubChem CID: 147878794
• Molecular Formula: C30H27ClF2N4O5S
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.14
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12
• InChI: InChI=1S/C30H27ClF2N4O5S/c1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33/h2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41)/t19-,26+/m1/s1
• InChIKey: IAAORZSAHLYBCC-BCHFMIIMSA-N
• XLogP: 4.89
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate (CID 147878794) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate?

The InChIKey is IAAORZSAHLYBCC-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H27ClF2N4O5S/c1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33/h2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41)/t19-,26+/m1/s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate?

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 629.09 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 147878794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).