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

C26H30Cl2FN3O3 — CID 144664031

IUPAC(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)[C@@H]1N[C@@H](C(=O)NCCCCO)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C26H30Cl2FN3O3/c1-25(2,3)23-26(16-12-18(29)17(28)13-19(16)31-24(26)35)20(14-7-6-8-15(27)11-14)21(32-23)22(34)30-9-4-5-10-33/h6-8,11-13,20-21,23,32-33H,4-5,9-10H2,1-3H3,(H,30,34)(H,31,35)/t20-,21+,23-,26-/m0/s1
InChIKeyKIKUJYRFXHPBMQ-HPJLMOCUSA-N
MW522.45 g/mol
LogP4.38
Rot. Bonds6

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

(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 144664031) has the molecular formula C26H30Cl2FN3O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID144664031
Molecular FormulaC26H30Cl2FN3O3
Molecular Weight522.45 g/mol
Exact Mass521.16
IUPAC Name(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)[C@@H]1N[C@@H](C(=O)NCCCCO)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C26H30Cl2FN3O3/c1-25(2,3)23-26(16-12-18(29)17(28)13-19(16)31-24(26)35)20(14-7-6-8-15(27)11-14)21(32-23)22(34)30-9-4-5-10-33/h6-8,11-13,20-21,23,32-33H,4-5,9-10H2,1-3H3,(H,30,34)(H,31,35)/t20-,21+,23-,26-/m0/s1
InChIKeyKIKUJYRFXHPBMQ-HPJLMOCUSA-N
XLogP4.38
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 144664031) is (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)[C@@H]1N[C@@H](C(=O)NCCCCO)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is KIKUJYRFXHPBMQ-HPJLMOCUSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O3/c1-25(2,3)23-26(16-12-18(29)17(28)13-19(16)31-24(26)35)20(14-7-6-8-15(27)11-14)21(32-23)22(34)30-9-4-5-10-33/h6-8,11-13,20-21,23,32-33H,4-5,9-10H2,1-3H3,(H,30,34)(H,31,35)/t20-,21+,23-,26-/m0/s1.
What are the key properties of (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 522.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'R,5'S)-5'-tert-butyl-6-chloro-3'-(3-chlorophenyl)-5-fluoro-N-(4-hydroxybutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 144664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).