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

C22H22Cl2FN3O4 — CID 118680353

IUPAC(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESO=C(NCC[C@H](O)CO)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H22Cl2FN3O4/c23-12-3-1-2-11(6-12)18-19(20(31)26-5-4-13(30)9-29)27-10-22(18)14-7-16(25)15(24)8-17(14)28-21(22)32/h1-3,6-8,13,18-19,27,29-30H,4-5,9-10H2,(H,26,31)(H,28,32)/t13-,18-,19+,22+/m0/s1
InChIKeyIXRMUHASZHIUCQ-VSMYDVMFSA-N
MW482.34 g/mol
LogP1.94
Rot. Bonds6

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

(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118680353) has the molecular formula C22H22Cl2FN3O4 and a molecular weight of 482.34 g/mol. Its IUPAC name is (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID118680353
Molecular FormulaC22H22Cl2FN3O4
Molecular Weight482.34 g/mol
Exact Mass481.10
IUPAC Name(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESO=C(NCC[C@H](O)CO)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H22Cl2FN3O4/c23-12-3-1-2-11(6-12)18-19(20(31)26-5-4-13(30)9-29)27-10-22(18)14-7-16(25)15(24)8-17(14)28-21(22)32/h1-3,6-8,13,18-19,27,29-30H,4-5,9-10H2,(H,26,31)(H,28,32)/t13-,18-,19+,22+/m0/s1
InChIKeyIXRMUHASZHIUCQ-VSMYDVMFSA-N
XLogP1.94
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-5'-(3-chlorophenyl)-N-(3,4-dihydroxybutyl)-5-fluoro-2',2'-dimethyl-2-oxospiro[1H-indole-3,4'-3,3a,5,6-tetrahydropyrrolo[1,2-b][1,2]oxazole]-6'-carboxamide
CID 123627814
(2'R,3S,3'R,5'R)-6-chloro-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-3'-(3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59343764
(2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118680387
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(cyclopentylmethyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
CID 157191898
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254224
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 24998824
(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
[4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane
CID 160867597
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25000760
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25053949
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118680353) is (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is O=C(NCC[C@H](O)CO)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is IXRMUHASZHIUCQ-VSMYDVMFSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O4/c23-12-3-1-2-11(6-12)18-19(20(31)26-5-4-13(30)9-29)27-10-22(18)14-7-16(25)15(24)8-17(14)28-21(22)32/h1-3,6-8,13,18-19,27,29-30H,4-5,9-10H2,(H,26,31)(H,28,32)/t13-,18-,19+,22+/m0/s1.
What are the key properties of (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118680353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).