(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C30H37Cl2F2N5O3 — CID 25057857

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 25057857) has the molecular formula C30H37Cl2F2N5O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 25057857
• Molecular Formula: C30H37Cl2F2N5O3
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.22
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C30H37Cl2F2N5O3/c1-29(2,3)15-23-30(18-13-21(33)20(32)14-22(18)36-28(30)42)24(17-5-4-6-19(31)25(17)34)26(37-23)27(41)35-7-8-38-9-11-39(16-40)12-10-38/h4-6,13-14,23-24,26,37,40H,7-12,15-16H2,1-3H3,(H,35,41)(H,36,42)/t23-,24+,26-,30+/m1/s1
• InChIKey: RHNMSOUSRMYNEY-HVHHDALESA-N
• XLogP: 3.71
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 25057857) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is RHNMSOUSRMYNEY-HVHHDALESA-N. The full InChI is InChI=1S/C30H37Cl2F2N5O3/c1-29(2,3)15-23-30(18-13-21(33)20(32)14-22(18)36-28(30)42)24(17-5-4-6-19(31)25(17)34)26(37-23)27(41)35-7-8-38-9-11-39(16-40)12-10-38/h4-6,13-14,23-24,26,37,40H,7-12,15-16H2,1-3H3,(H,35,41)(H,36,42)/t23-,24+,26-,30+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 624.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 25057857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).