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

C31H38Cl2FN3O2 — CID 59385503

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

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 59385503) has the molecular formula C31H38Cl2FN3O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 59385503
• Molecular Formula: C31H38Cl2FN3O2
• Molecular Weight: 574.57 g/mol
• Exact Mass: 573.23
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H38Cl2FN3O2/c1-30(2,3)17-24-31(21-13-12-19(32)16-23(21)36-29(31)39)25(20-10-7-11-22(33)26(20)34)27(37-24)28(38)35-15-14-18-8-5-4-6-9-18/h7,10-13,16,18,24-25,27,37H,4-6,8-9,14-15,17H2,1-3H3,(H,35,38)(H,36,39)/t24-,25+,27-,31+/m1/s1
• InChIKey: LNQFKEYQWSBIQB-OHMLLRHZSA-N
• XLogP: 6.97
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 59385503) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.

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

The InChIKey is LNQFKEYQWSBIQB-OHMLLRHZSA-N. The full InChI is InChI=1S/C31H38Cl2FN3O2/c1-30(2,3)17-24-31(21-13-12-19(32)16-23(21)36-29(31)39)25(20-10-7-11-22(33)26(20)34)27(37-24)28(38)35-15-14-18-8-5-4-6-9-18/h7,10-13,16,18,24-25,27,37H,4-6,8-9,14-15,17H2,1-3H3,(H,35,38)(H,36,39)/t24-,25+,27-,31+/m1/s1.

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

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 6.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 59385503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).