(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C32H30Cl2F4N4O4 — CID 130211342

About (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 130211342) has the molecular formula C32H30Cl2F4N4O4 and a molecular weight of 681.51 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 130211342
• Molecular Formula: C32H30Cl2F4N4O4
• Molecular Weight: 681.51 g/mol
• Exact Mass: 680.16
• IUPAC Name: (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CCC(C)(C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C32H30Cl2F4N4O4/c1-30(2,32(36,37)38)12-11-23-31(18-9-8-16(33)14-21(18)41-29(31)45)24(17-5-4-6-19(34)25(17)35)26(42-23)28(44)40-20-10-7-15(27(39)43)13-22(20)46-3/h4-10,13-14,23-24,26,42H,11-12H2,1-3H3,(H2,39,43)(H,40,44)(H,41,45)/t23-,24-,26+,31+/m0/s1
• InChIKey: DKBFPQZSNMZRNV-ISKXDESKSA-N
• XLogP: 6.56
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 130211342) is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CCC(C)(C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

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

The InChIKey is DKBFPQZSNMZRNV-ISKXDESKSA-N. The full InChI is InChI=1S/C32H30Cl2F4N4O4/c1-30(2,32(36,37)38)12-11-23-31(18-9-8-16(33)14-21(18)41-29(31)45)24(17-5-4-6-19(34)25(17)35)26(42-23)28(44)40-20-10-7-15(27(39)43)13-22(20)46-3/h4-10,13-14,23-24,26,42H,11-12H2,1-3H3,(H2,39,43)(H,40,44)(H,41,45)/t23-,24-,26+,31+/m0/s1.

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

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 681.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 130211342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).