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

C29H26Cl2FN3O3 — CID 118641398

IUPAC(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C29H26Cl2FN3O3/c1-2-38-18-6-3-5-16(13-18)15-35-23-11-12-33-27(36)24(23)25(19-7-4-8-21(31)26(19)32)29(35)20-10-9-17(30)14-22(20)34-28(29)37/h3-10,13-14,23-25H,2,11-12,15H2,1H3,(H,33,36)(H,34,37)/t23-,24+,25-,29+/m0/s1
InChIKeyBJHMTGTXPKRGKQ-APSVEGKFSA-N
MW554.45 g/mol
LogP5.48
Rot. Bonds5

About (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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 118641398) has the molecular formula C29H26Cl2FN3O3 and a molecular weight of 554.45 g/mol. Its IUPAC name is (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione
PubChem CID118641398
Molecular FormulaC29H26Cl2FN3O3
Molecular Weight554.45 g/mol
Exact Mass553.13
IUPAC Name(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C29H26Cl2FN3O3/c1-2-38-18-6-3-5-16(13-18)15-35-23-11-12-33-27(36)24(23)25(19-7-4-8-21(31)26(19)32)29(35)20-10-9-17(30)14-22(20)34-28(29)37/h3-10,13-14,23-25H,2,11-12,15H2,1H3,(H,33,36)(H,34,37)/t23-,24+,25-,29+/m0/s1
InChIKeyBJHMTGTXPKRGKQ-APSVEGKFSA-N
XLogP5.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridine]-2,4'-dione (CID 118641398) is (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 BJHMTGTXPKRGKQ-APSVEGKFSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O3/c1-2-38-18-6-3-5-16(13-18)15-35-23-11-12-33-27(36)24(23)25(19-7-4-8-21(31)26(19)32)29(35)20-10-9-17(30)14-22(20)34-28(29)37/h3-10,13-14,23-25H,2,11-12,15H2,1H3,(H,33,36)(H,34,37)/t23-,24+,25-,29+/m0/s1.
What are the key properties of (3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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 554.45 g/mol, XLogP of 5.48, 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-chloro-2-fluorophenyl)-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 118641398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).