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

C30H38ClN3O3 — CID 90079162

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

(2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 90079162) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 90079162
• Molecular Formula: C30H38ClN3O3
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.26
• IUPAC Name: (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C30H38ClN3O3/c1-29(2,3)17-25-30(22-14-9-19(31)16-24(22)33-28(30)37)23(15-18-7-5-4-6-8-18)26(34-25)27(36)32-20-10-12-21(35)13-11-20/h4-9,14,16,20-21,23,25-26,34-35H,10-13,15,17H2,1-3H3,(H,32,36)(H,33,37)/t20?,21?,23-,25+,26+,30+/m0/s1
• InChIKey: LRJBXXRILYOKRP-SSFXEASVSA-N
• XLogP: 4.59
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	4.59
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)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 90079162) is (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12.

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

The InChIKey is LRJBXXRILYOKRP-SSFXEASVSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-29(2,3)17-25-30(22-14-9-19(31)16-24(22)33-28(30)37)23(15-18-7-5-4-6-8-18)26(34-25)27(36)32-20-10-12-21(35)13-11-20/h4-9,14,16,20-21,23,25-26,34-35H,10-13,15,17H2,1-3H3,(H,32,36)(H,33,37)/t20?,21?,23-,25+,26+,30+/m0/s1.

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

(2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 524.11 g/mol, XLogP of 4.59, 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)-3'-benzyl-6-chloro-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 90079162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).