(2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C29H26ClF2N3O6 — CID 129106709

About (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 129106709) has the molecular formula C29H26ClF2N3O6 and a molecular weight of 585.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 129106709
• Molecular Formula: C29H26ClF2N3O6
• Molecular Weight: 585.99 g/mol
• Exact Mass: 585.15
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC3=C(O)C(O)C3=O)ccc12
• InChI: InChI=1S/C29H26ClF2N3O6/c1-14(36)20-12-34(22-8-15(5-6-18(20)22)7-19-26(38)28(40)27(19)39)13-24(37)35-11-17(31)9-23(35)29(41)33-10-16-3-2-4-21(30)25(16)32/h2-6,8,12,17,23,28,38,40H,7,9-11,13H2,1H3,(H,33,41)/t17-,23+,28?/m1/s1
• InChIKey: JLSYVPWQVOIXKW-FUXJSGTHSA-N
• XLogP: 3.19
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.99
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 129106709) is (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC3=C(O)C(O)C3=O)ccc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JLSYVPWQVOIXKW-FUXJSGTHSA-N. The full InChI is InChI=1S/C29H26ClF2N3O6/c1-14(36)20-12-34(22-8-15(5-6-18(20)22)7-19-26(38)28(40)27(19)39)13-24(37)35-11-17(31)9-23(35)29(41)33-10-16-3-2-4-21(30)25(16)32/h2-6,8,12,17,23,28,38,40H,7,9-11,13H2,1H3,(H,33,41)/t17-,23+,28?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 585.99 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-6-[(2,3-dihydroxy-4-oxocyclobuten-1-yl)methyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129106709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).