(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C30H36Cl2FN3O3 — CID 148767604

About (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 148767604) has the molecular formula C30H36Cl2FN3O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 148767604
• Molecular Formula: C30H36Cl2FN3O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C30H36Cl2FN3O3/c1-29(2,3)14-24-30(20-12-22(33)21(32)13-23(20)35-28(30)39)25(17-5-4-6-18(31)11-17)26(36-24)27(38)34-15-16-7-9-19(37)10-8-16/h4-6,11-13,16,19,24-26,36-37H,7-10,14-15H2,1-3H3,(H,34,38)(H,35,39)/t16?,19?,24-,25+,26-,30+/m1/s1
• InChIKey: OHTRDIXSKSXNFE-QCDXHFAXSA-N
• XLogP: 5.55
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 148767604) is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OHTRDIXSKSXNFE-QCDXHFAXSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O3/c1-29(2,3)14-24-30(20-12-22(33)21(32)13-23(20)35-28(30)39)25(17-5-4-6-18(31)11-17)26(36-24)27(38)34-15-16-7-9-19(37)10-8-16/h4-6,11-13,16,19,24-26,36-37H,7-10,14-15H2,1-3H3,(H,34,38)(H,35,39)/t16?,19?,24-,25+,26-,30+/m1/s1.

What are the key properties of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 148767604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).