(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C21H27ClN3O4+ — CID 7641192

IUPAC(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CC(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H26ClN3O4/c1-11(2)9-15-16-17(19(27)25(18(16)26)7-4-8-29-3)21(24-15)13-10-12(22)5-6-14(13)23-20(21)28/h5-6,10-11,15-17,24H,4,7-9H2,1-3H3,(H,23,28)/p+1/t15-,16-,17+,21-/m1/s1
InChIKeyRGQPXDXCEJXXTL-PZTGFMGMSA-O
MW420.92 g/mol
LogP1.12
Rot. Bonds6

About (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7641192) has the molecular formula C21H27ClN3O4+ and a molecular weight of 420.92 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7641192
Molecular FormulaC21H27ClN3O4+
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CC(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H26ClN3O4/c1-11(2)9-15-16-17(19(27)25(18(16)26)7-4-8-29-3)21(24-15)13-10-12(22)5-6-14(13)23-20(21)28/h5-6,10-11,15-17,24H,4,7-9H2,1-3H3,(H,23,28)/p+1/t15-,16-,17+,21-/m1/s1
InChIKeyRGQPXDXCEJXXTL-PZTGFMGMSA-O
XLogP1.12
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641194
(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646126
(1S,3R,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643397
(1R,3R,3aR,6aR)-5'-chloro-5-(2-methoxyethyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29053729
(1S,3R,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643398
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824347
(3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 11910151
(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643232
3-[(1R,3R,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 7003140
(1R,3R,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7640745
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910291
(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124821444

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7641192) is (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CC(C)C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is RGQPXDXCEJXXTL-PZTGFMGMSA-O. The full InChI is InChI=1S/C21H26ClN3O4/c1-11(2)9-15-16-17(19(27)25(18(16)26)7-4-8-29-3)21(24-15)13-10-12(22)5-6-14(13)23-20(21)28/h5-6,10-11,15-17,24H,4,7-9H2,1-3H3,(H,23,28)/p+1/t15-,16-,17+,21-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 420.92 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7641192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).