(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione

C29H27Cl2N3O3 — CID 118641810

IUPAC(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione
SMILESCCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C29H27Cl2N3O3/c1-2-37-21-8-3-5-17(13-21)16-34-24-11-12-32-27(35)25(24)26(18-6-4-7-19(30)14-18)29(34)22-10-9-20(31)15-23(22)33-28(29)36/h3-10,13-15,24-26H,2,11-12,16H2,1H3,(H,32,35)(H,33,36)/t24-,25+,26-,29+/m0/s1
InChIKeyCBQPGXSMFYHCRJ-XWDJFTLGSA-N
MW536.46 g/mol
LogP5.34
Rot. Bonds5

About (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione

(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione (PubChem CID 118641810) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione.

Molecular Properties

Compound Name(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione
PubChem CID118641810
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC Name(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione
SMILESCCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C29H27Cl2N3O3/c1-2-37-21-8-3-5-17(13-21)16-34-24-11-12-32-27(35)25(24)26(18-6-4-7-19(30)14-18)29(34)22-10-9-20(31)15-23(22)33-28(29)36/h3-10,13-15,24-26H,2,11-12,16H2,1H3,(H,32,35)(H,33,36)/t24-,25+,26-,29+/m0/s1
InChIKeyCBQPGXSMFYHCRJ-XWDJFTLGSA-N
XLogP5.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione?
The IUPAC name of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione (CID 118641810) is (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione.
What is the SMILES notation for (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione?
The canonical SMILES for (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione is CCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione?
The InChIKey is CBQPGXSMFYHCRJ-XWDJFTLGSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-2-37-21-8-3-5-17(13-21)16-34-24-11-12-32-27(35)25(24)26(18-6-4-7-19(30)14-18)29(34)22-10-9-20(31)15-23(22)33-28(29)36/h3-10,13-15,24-26H,2,11-12,16H2,1H3,(H,32,35)(H,33,36)/t24-,25+,26-,29+/m0/s1.
What are the key properties of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione?
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione has a molecular weight of 536.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione is sourced from PubChem (CID 118641810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).