(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide

C27H33Cl2N3O4 — CID 67377291

About (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide

(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide (PubChem CID 67377291) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 67377291
• Molecular Formula: C27H33Cl2N3O4
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.18
• IUPAC Name: (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
• SMILES: CC(C)(C)C[C@@H]1CN(C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H33Cl2N3O4/c1-26(2,3)13-17-14-32(25(36)30-10-9-20(34)15-33)23(16-5-4-6-18(28)11-16)27(17)21-8-7-19(29)12-22(21)31-24(27)35/h4-8,11-12,17,20,23,33-34H,9-10,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17-,20+,23-,27?/m1/s1
• InChIKey: WUYDZXMXAOZDMI-XPWUNNDJSA-N
• XLogP: 4.75
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide (CID 67377291) is (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide is CC(C)(C)C[C@@H]1CN(C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is WUYDZXMXAOZDMI-XPWUNNDJSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-26(2,3)13-17-14-32(25(36)30-10-9-20(34)15-33)23(16-5-4-6-18(28)11-16)27(17)21-8-7-19(29)12-22(21)31-24(27)35/h4-8,11-12,17,20,23,33-34H,9-10,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17-,20+,23-,27?/m1/s1.

What are the key properties of (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide?

(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 534.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 67377291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).