(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

C20H16Cl2FN3O2 — CID 118639828

IUPAC(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
SMILESO=C1NCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12
InChIInChI=1S/C20H16Cl2FN3O2/c21-9-4-5-11-14(8-9)25-19(28)20(11)16(10-2-1-3-12(22)17(10)23)15-13(26-20)6-7-24-18(15)27/h1-5,8,13,15-16,26H,6-7H2,(H,24,27)(H,25,28)/t13-,15+,16-,20+/m0/s1
InChIKeyAFGWMCMJZNSKKI-NCLAMWEWSA-N
MW420.27 g/mol
LogP3.17
Rot. Bonds1

About (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

(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 (PubChem CID 118639828) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118639828
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name(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
SMILESO=C1NCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12
InChIInChI=1S/C20H16Cl2FN3O2/c21-9-4-5-11-14(8-9)25-19(28)20(11)16(10-2-1-3-12(22)17(10)23)15-13(26-20)6-7-24-18(15)27/h1-5,8,13,15-16,26H,6-7H2,(H,24,27)(H,25,28)/t13-,15+,16-,20+/m0/s1
InChIKeyAFGWMCMJZNSKKI-NCLAMWEWSA-N
XLogP3.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3R,3aS,6aR)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 118641562
(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'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118895963
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
(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,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 161472624
(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
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
CID 154010944
CID 154010944
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-1'-carbaldehyde
CID 153063010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.
What is the InChIKey of (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?
The InChIKey is AFGWMCMJZNSKKI-NCLAMWEWSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-9-4-5-11-14(8-9)25-19(28)20(11)16(10-2-1-3-12(22)17(10)23)15-13(26-20)6-7-24-18(15)27/h1-5,8,13,15-16,26H,6-7H2,(H,24,27)(H,25,28)/t13-,15+,16-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118639828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).