(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C22H20Cl2F2N2O2 — CID 138646527

IUPAC(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1ccc(F)c(Cl)c1F)C[C@H](CO)N2CC1CC1
InChIInChI=1S/C22H20Cl2F2N2O2/c23-12-3-5-15-18(7-12)27-21(30)22(15)16(14-4-6-17(25)19(24)20(14)26)8-13(10-29)28(22)9-11-1-2-11/h3-7,11,13,16,29H,1-2,8-10H2,(H,27,30)/t13-,16-,22-/m1/s1
InChIKeyZGIQXCDCNWYAOZ-GGRMYQCBSA-N
MW453.32 g/mol
LogP4.68
Rot. Bonds4

About (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 138646527) has the molecular formula C22H20Cl2F2N2O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID138646527
Molecular FormulaC22H20Cl2F2N2O2
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1ccc(F)c(Cl)c1F)C[C@H](CO)N2CC1CC1
InChIInChI=1S/C22H20Cl2F2N2O2/c23-12-3-5-15-18(7-12)27-21(30)22(15)16(14-4-6-17(25)19(24)20(14)26)8-13(10-29)28(22)9-11-1-2-11/h3-7,11,13,16,29H,1-2,8-10H2,(H,27,30)/t13-,16-,22-/m1/s1
InChIKeyZGIQXCDCNWYAOZ-GGRMYQCBSA-N
XLogP4.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646707
(3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381393
methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
CID 130381250
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 154999395
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118895963
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
CID 118439667
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
CID 118641409
(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646578
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118439510
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 138646527) is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1ccc(F)c(Cl)c1F)C[C@H](CO)N2CC1CC1.
What is the InChIKey of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is ZGIQXCDCNWYAOZ-GGRMYQCBSA-N. The full InChI is InChI=1S/C22H20Cl2F2N2O2/c23-12-3-5-15-18(7-12)27-21(30)22(15)16(14-4-6-17(25)19(24)20(14)26)8-13(10-29)28(22)9-11-1-2-11/h3-7,11,13,16,29H,1-2,8-10H2,(H,27,30)/t13-,16-,22-/m1/s1.
What are the key properties of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 453.32 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 138646527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).