(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C30H37ClF3N3O4 — CID 118796701

About (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118796701) has the molecular formula C30H37ClF3N3O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118796701
• Molecular Formula: C30H37ClF3N3O4
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12
• InChI: InChI=1S/C30H37ClF3N3O4/c1-15(2)12-29(3,4)13-23-30(18-10-20(32)21(33)11-22(18)36-28(30)41)24(17-6-5-7-19(31)25(17)34)26(37-23)27(40)35-9-8-16(39)14-38/h5-7,10-11,15-16,23-24,26,37-39H,8-9,12-14H2,1-4H3,(H,35,40)(H,36,41)/t16-,23+,24-,26+,30-/m0/s1
• InChIKey: BDWPNDHQTXTDID-QISNEAOYSA-N
• XLogP: 4.39
• TPSA: 110.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118796701) is (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12.

What is the InChIKey of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is BDWPNDHQTXTDID-QISNEAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N3O4/c1-15(2)12-29(3,4)13-23-30(18-10-20(32)21(33)11-22(18)36-28(30)41)24(17-6-5-7-19(31)25(17)34)26(37-23)27(40)35-9-8-16(39)14-38/h5-7,10-11,15-16,23-24,26,37-39H,8-9,12-14H2,1-4H3,(H,35,40)(H,36,41)/t16-,23+,24-,26+,30-/m0/s1.

What are the key properties of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 596.09 g/mol, XLogP of 4.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5,6-difluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118796701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).