(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

C22H17Cl2FN2O3 — CID 153063010

IUPAC(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
SMILESO=CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C22H17Cl2FN2O3/c23-11-7-8-13-15(9-11)26-21(30)22(13)19(12-3-1-4-14(24)20(12)25)18-16(27(22)10-28)5-2-6-17(18)29/h1,3-4,7-10,16,18-19H,2,5-6H2,(H,26,30)/t16-,18-,19-,22+/m0/s1
InChIKeyVJURJAMLXBNUII-JLEJFLCFSA-N
MW447.29 g/mol
LogP4.27
Rot. Bonds2

About (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

(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 (PubChem CID 153063010) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153063010
Molecular FormulaC22H17Cl2FN2O3
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name(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
SMILESO=CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C22H17Cl2FN2O3/c23-11-7-8-13-15(9-11)26-21(30)22(13)19(12-3-1-4-14(24)20(12)25)18-16(27(22)10-28)5-2-6-17(18)29/h1,3-4,7-10,16,18-19H,2,5-6H2,(H,26,30)/t16-,18-,19-,22+/m0/s1
InChIKeyVJURJAMLXBNUII-JLEJFLCFSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
CID 147900086
methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-formyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylate
CID 129264192
CID 159174730
CID 159174730
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
(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
(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
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is VJURJAMLXBNUII-JLEJFLCFSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c23-11-7-8-13-15(9-11)26-21(30)22(13)19(12-3-1-4-14(24)20(12)25)18-16(27(22)10-28)5-2-6-17(18)29/h1,3-4,7-10,16,18-19H,2,5-6H2,(H,26,30)/t16-,18-,19-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.29 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 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)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-1'-carbaldehyde is sourced from PubChem (CID 153063010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).