(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

C38H38Cl4F2N6O6 — CID 157384701

IUPAC(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
SMILESC.C.N[C@@H]1[C@H](CO)N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc(Cl)c1F
InChIInChI=1S/C18H14Cl2FN3O4.C18H16Cl2FN3O2.2CH4/c19-8-4-5-10-12(6-8)22-17(26)18(10)14(9-2-1-3-11(20)15(9)21)16(24(27)28)13(7-25)23-18;19-8-4-5-10-12(6-8)23-17(26)18(10)14(16(22)13(7-25)24-18)9-2-1-3-11(20)15(9)21;;/h1-6,13-14,16,23,25H,7H2,(H,22,26);1-6,13-14,16,24-25H,7,22H2,(H,23,26);2*1H4/t2*13-,14-,16+,18+;;/m00../s1
InChIKeyBLHHHRXNGRUWAC-SVYROFGYSA-N
MW854.57 g/mol
LogP6.30
Rot. Bonds5

About (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

(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 (PubChem CID 157384701) has the molecular formula C38H38Cl4F2N6O6 and a molecular weight of 854.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157384701
Molecular FormulaC38H38Cl4F2N6O6
Molecular Weight854.57 g/mol
Exact Mass852.16
IUPAC Name(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
SMILESC.C.N[C@@H]1[C@H](CO)N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc(Cl)c1F
InChIInChI=1S/C18H14Cl2FN3O4.C18H16Cl2FN3O2.2CH4/c19-8-4-5-10-12(6-8)22-17(26)18(10)14(9-2-1-3-11(20)15(9)21)16(24(27)28)13(7-25)23-18;19-8-4-5-10-12(6-8)23-17(26)18(10)14(16(22)13(7-25)24-18)9-2-1-3-11(20)15(9)21;;/h1-6,13-14,16,23,25H,7H2,(H,22,26);1-6,13-14,16,24-25H,7,22H2,(H,23,26);2*1H4/t2*13-,14-,16+,18+;;/m00../s1
InChIKeyBLHHHRXNGRUWAC-SVYROFGYSA-N
XLogP6.30
TPSA191.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.57
LogP ≤ 56.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid
CID 162646732
(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'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,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
(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate
CID 161242661
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-ethyl-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde
CID 129264058
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;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-aminobenzoate;methyl 3-amino-4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate
CID 160690348
(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
(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
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
CID 157146417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.N[C@@H]1[C@H](CO)N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C1Nc2cc(Cl)ccc2[C@]12N[C@@H](CO)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc(Cl)c1F.
What is the InChIKey of (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?
The InChIKey is BLHHHRXNGRUWAC-SVYROFGYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O4.C18H16Cl2FN3O2.2CH4/c19-8-4-5-10-12(6-8)22-17(26)18(10)14(9-2-1-3-11(20)15(9)21)16(24(27)28)13(7-25)23-18;19-8-4-5-10-12(6-8)23-17(26)18(10)14(16(22)13(7-25)24-18)9-2-1-3-11(20)15(9)21;;/h1-6,13-14,16,23,25H,7H2,(H,22,26);1-6,13-14,16,24-25H,7,22H2,(H,23,26);2*1H4/t2*13-,14-,16+,18+;;/m00../s1.
What are the key properties of (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?
(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 has a molecular weight of 854.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157384701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).