(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

C19H23ClN3O4+ — CID 7643397

IUPAC(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H22ClN3O4/c1-9(2)15-13-14(17(25)23(16(13)24)6-7-27-3)19(22-15)11-8-10(20)4-5-12(11)21-18(19)26/h4-5,8-9,13-15,22H,6-7H2,1-3H3,(H,21,26)/p+1/t13-,14-,15-,19-/m0/s1
InChIKeyMWTVICSZGVITCN-XLPNERPQSA-O
MW392.86 g/mol
LogP0.34
Rot. Bonds4

About (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

(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 (PubChem CID 7643397) has the molecular formula C19H23ClN3O4+ and a molecular weight of 392.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7643397
Molecular FormulaC19H23ClN3O4+
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H22ClN3O4/c1-9(2)15-13-14(17(25)23(16(13)24)6-7-27-3)19(22-15)11-8-10(20)4-5-12(11)21-18(19)26/h4-5,8-9,13-15,22H,6-7H2,1-3H3,(H,21,26)/p+1/t13-,14-,15-,19-/m0/s1
InChIKeyMWTVICSZGVITCN-XLPNERPQSA-O
XLogP0.34
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645107
(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645109
(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
(1R,3R,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642189
(1R,3R,3aR,6aS)-5-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641403
(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
2-[(1R,3S,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (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?
The InChIKey is MWTVICSZGVITCN-XLPNERPQSA-O. The full InChI is InChI=1S/C19H22ClN3O4/c1-9(2)15-13-14(17(25)23(16(13)24)6-7-27-3)19(22-15)11-8-10(20)4-5-12(11)21-18(19)26/h4-5,8-9,13-15,22H,6-7H2,1-3H3,(H,21,26)/p+1/t13-,14-,15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.86 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7643397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).