(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

C22H20Cl2FN3O3 — CID 118439662

IUPAC(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
SMILESCOCC(=O)N1CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)C21
InChIInChI=1S/C22H20Cl2FN3O3/c1-31-10-17(29)28-8-7-15-20(28)18(12-3-2-4-14(24)19(12)25)22(27-15)13-6-5-11(23)9-16(13)26-21(22)30/h2-6,9,15,18,20,27H,7-8,10H2,1H3,(H,26,30)/t15-,18-,20?,22+/m0/s1
InChIKeyZLDKTAHGTYLPGS-QHMIRCOASA-N
MW464.32 g/mol
LogP3.28
Rot. Bonds3

About (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

(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 (PubChem CID 118439662) has the molecular formula C22H20Cl2FN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118439662
Molecular FormulaC22H20Cl2FN3O3
Molecular Weight464.32 g/mol
Exact Mass463.09
IUPAC Name(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
SMILESCOCC(=O)N1CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)C21
InChIInChI=1S/C22H20Cl2FN3O3/c1-31-10-17(29)28-8-7-15-20(28)18(12-3-2-4-14(24)19(12)25)22(27-15)13-6-5-11(23)9-16(13)26-21(22)30/h2-6,9,15,18,20,27H,7-8,10H2,1H3,(H,26,30)/t15-,18-,20?,22+/m0/s1
InChIKeyZLDKTAHGTYLPGS-QHMIRCOASA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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,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
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)-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
(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'S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-ethyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxamide
CID 118639825
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439640
CID 176612343
CID 176612343
methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate
CID 129271285
CID 170673466
CID 170673466
CID 159174730
CID 159174730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(=O)N1CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)C21.
What is the InChIKey of (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?
The InChIKey is ZLDKTAHGTYLPGS-QHMIRCOASA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3/c1-31-10-17(29)28-8-7-15-20(28)18(12-3-2-4-14(24)19(12)25)22(27-15)13-6-5-11(23)9-16(13)26-21(22)30/h2-6,9,15,18,20,27H,7-8,10H2,1H3,(H,26,30)/t15-,18-,20?,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118439662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).