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

C18H15Cl2FN2O2 — CID 118895963

IUPAC(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)C[C@@H]2c1cccc(Cl)c1F
InChIInChI=1S/C18H15Cl2FN2O2/c19-9-4-5-12-15(6-9)22-17(25)18(12)13(7-10(8-24)23-18)11-2-1-3-14(20)16(11)21/h1-6,10,13,23-24H,7-8H2,(H,22,25)/t10-,13-,18-/m1/s1
InChIKeyDNRHQDUNEHMQQR-AJAPIDPKSA-N
MW381.23 g/mol
LogP3.42
Rot. Bonds2

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

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 118895963) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID118895963
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)C[C@@H]2c1cccc(Cl)c1F
InChIInChI=1S/C18H15Cl2FN2O2/c19-9-4-5-12-15(6-9)22-17(25)18(12)13(7-10(8-24)23-18)11-2-1-3-14(20)16(11)21/h1-6,10,13,23-24H,7-8H2,(H,22,25)/t10-,13-,18-/m1/s1
InChIKeyDNRHQDUNEHMQQR-AJAPIDPKSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one;(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one;methane
CID 157384701
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine]-2,4'-dione
CID 118639828
(3S,3'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide
CID 118639825
(2S,3R,3aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5-tetrahydropyrrolo[2,3-c]pyrrole-2,3'-1H-indole]-2',4-dione
CID 118639878
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-(2-methoxyacetyl)spiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2-one
CID 118439662
(2'S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(3-hydroxy-2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 67338070
(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
CID 154010944
CID 154010944
methyl 4-[(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028641
methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-hydroxy-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028571
methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate
CID 129028988

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 118895963) is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is O=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)C[C@@H]2c1cccc(Cl)c1F.
What is the InChIKey of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is DNRHQDUNEHMQQR-AJAPIDPKSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c19-9-4-5-12-15(6-9)22-17(25)18(12)13(7-10(8-24)23-18)11-2-1-3-14(20)16(11)21/h1-6,10,13,23-24H,7-8H2,(H,22,25)/t10-,13-,18-/m1/s1.
What are the key properties of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 381.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 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-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 118895963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).