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

C21H18Cl2FN3O4 — CID 129264058

IUPAC2-[(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
SMILESCCN1[C@@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H18Cl2FN3O4/c1-2-26-16(8-9-28)19(27(30)31)17(12-4-3-5-14(23)18(12)24)21(26)13-7-6-11(22)10-15(13)25-20(21)29/h3-7,9-10,16-17,19H,2,8H2,1H3,(H,25,29)/t16-,17-,19+,21+/m0/s1
InChIKeyISUNUYQNPXDMKA-MHYXUVESSA-N
MW466.30 g/mol
LogP4.00
Rot. Bonds5

About 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

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 (PubChem CID 129264058) has the molecular formula C21H18Cl2FN3O4 and a molecular weight of 466.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID129264058
Molecular FormulaC21H18Cl2FN3O4
Molecular Weight466.30 g/mol
Exact Mass465.07
IUPAC Name2-[(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
SMILESCCN1[C@@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H18Cl2FN3O4/c1-2-26-16(8-9-28)19(27(30)31)17(12-4-3-5-14(23)18(12)24)21(26)13-7-6-11(22)10-15(13)25-20(21)29/h3-7,9-10,16-17,19H,2,8H2,1H3,(H,25,29)/t16-,17-,19+,21+/m0/s1
InChIKeyISUNUYQNPXDMKA-MHYXUVESSA-N
XLogP4.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate
CID 162109582
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
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 157128669
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
(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
4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid
CID 129028613
(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
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1[C@@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 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?
The InChIKey is ISUNUYQNPXDMKA-MHYXUVESSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O4/c1-2-26-16(8-9-28)19(27(30)31)17(12-4-3-5-14(23)18(12)24)21(26)13-7-6-11(22)10-15(13)25-20(21)29/h3-7,9-10,16-17,19H,2,8H2,1H3,(H,25,29)/t16-,17-,19+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129264058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).