(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C19H21ClN3O4+ — CID 7710933

IUPAC(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12
InChIInChI=1S/C19H20ClN3O4/c1-9-13-14(17(25)23(16(13)24)8-10-4-3-7-27-10)19(22-9)11-5-2-6-12(20)15(11)21-18(19)26/h2,5-6,9-10,13-14,22H,3-4,7-8H2,1H3,(H,21,26)/p+1/t9-,10+,13-,14+,19+/m0/s1
InChIKeyNGWDVTPGGBGMOM-YJHBLDAOSA-O
MW390.85 g/mol
LogP0.23
Rot. Bonds2

About (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7710933) has the molecular formula C19H21ClN3O4+ and a molecular weight of 390.85 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7710933
Molecular FormulaC19H21ClN3O4+
Molecular Weight390.85 g/mol
Exact Mass390.12
IUPAC Name(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12
InChIInChI=1S/C19H20ClN3O4/c1-9-13-14(17(25)23(16(13)24)8-10-4-3-7-27-10)19(22-9)11-5-2-6-12(20)15(11)21-18(19)26/h2,5-6,9-10,13-14,22H,3-4,7-8H2,1H3,(H,21,26)/p+1/t9-,10+,13-,14+,19+/m0/s1
InChIKeyNGWDVTPGGBGMOM-YJHBLDAOSA-O
XLogP0.23
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642322
(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,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124783629
2-[(1S,3S,3aS,6aS)-7'-chloro-2',4,6-trioxo-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 98451266
(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11921350
(1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640752
3-[(1S,3R,3aR,6aR)-5'-chloro-2',4,6-trioxo-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100849125
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124894716
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11921338
1'-[[(2R)-oxolan-2-yl]methyl]spiro[2,6-dihydrofuro[2,3-c]pyridine-3,3'-indole]-2',5-dione
CID 46832689
(1S,3S,3aR,6aS)-7'-chloro-5-[(2-chlorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40983857
(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7127018

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7710933) is (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]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 (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is C[C@@H]1[NH2+][C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12.
What is the InChIKey of (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is NGWDVTPGGBGMOM-YJHBLDAOSA-O. The full InChI is InChI=1S/C19H20ClN3O4/c1-9-13-14(17(25)23(16(13)24)8-10-4-3-7-27-10)19(22-9)11-5-2-6-12(20)15(11)21-18(19)26/h2,5-6,9-10,13-14,22H,3-4,7-8H2,1H3,(H,21,26)/p+1/t9-,10+,13-,14+,19+/m0/s1.
What are the key properties of (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]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 390.85 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]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 7710933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).