(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

C22H21Cl2FN4O4 — CID 118439512

IUPAC(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CCO)N2CC1CC1
InChIInChI=1S/C22H21Cl2FN4O4/c23-14-3-1-2-12(18(14)25)17-19(29(32)33)15(8-9-30)28(10-11-4-5-11)22(17)13-6-7-16(24)26-20(13)27-21(22)31/h1-3,6-7,11,15,17,19,30H,4-5,8-10H2,(H,26,27,31)/t15-,17-,19+,22+/m0/s1
InChIKeyWSIIONPHIXDAMQ-RNCHUUSHSA-N
MW495.34 g/mol
LogP3.58
Rot. Bonds6

About (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one (PubChem CID 118439512) has the molecular formula C22H21Cl2FN4O4 and a molecular weight of 495.34 g/mol. Its IUPAC name is (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
PubChem CID118439512
Molecular FormulaC22H21Cl2FN4O4
Molecular Weight495.34 g/mol
Exact Mass494.09
IUPAC Name(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CCO)N2CC1CC1
InChIInChI=1S/C22H21Cl2FN4O4/c23-14-3-1-2-12(18(14)25)17-19(29(32)33)15(8-9-30)28(10-11-4-5-11)22(17)13-6-7-16(24)26-20(13)27-21(22)31/h1-3,6-7,11,15,17,19,30H,4-5,8-10H2,(H,26,27,31)/t15-,17-,19+,22+/m0/s1
InChIKeyWSIIONPHIXDAMQ-RNCHUUSHSA-N
XLogP3.58
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 130376385
(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'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
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 129028761
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate;methane
CID 161109507
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 129264086
methane;methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-3-nitrobenzoate
CID 159175200
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 129264063
ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate
CID 118439544
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(2-methylpropyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 155456006
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
(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118447659

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one (CID 118439512) is (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is O=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CCO)N2CC1CC1.
What is the InChIKey of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The InChIKey is WSIIONPHIXDAMQ-RNCHUUSHSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O4/c23-14-3-1-2-12(18(14)25)17-19(29(32)33)15(8-9-30)28(10-11-4-5-11)22(17)13-6-7-16(24)26-20(13)27-21(22)31/h1-3,6-7,11,15,17,19,30H,4-5,8-10H2,(H,26,27,31)/t15-,17-,19+,22+/m0/s1.
What are the key properties of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one has a molecular weight of 495.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 118439512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).