(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

C19H22ClN3O4 — CID 29053729

IUPAC(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
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)/t13-,14+,15-,19+/m1/s1
InChIKeyMWTVICSZGVITCN-GJRWTSMGSA-N
MW391.86 g/mol
LogP1.36
Rot. Bonds4

About (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

(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 (PubChem CID 29053729) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29053729
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
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)/t13-,14+,15-,19+/m1/s1
InChIKeyMWTVICSZGVITCN-GJRWTSMGSA-N
XLogP1.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,3S,3aR,6aS)-5'-chloro-5-[(4-fluorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51529001
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
5'-fluoro-1-(1-hydroxyethyl)-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896502
3-[(1S,3R,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]propanamide
CID 40986602
(1R,3S,3aR,6aS)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29053392
(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
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646110
5'-chloro-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4839752
(1S,3R,3aR,6aR)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163025161
(1R,3S,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is MWTVICSZGVITCN-GJRWTSMGSA-N. 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)/t13-,14+,15-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.86 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29053729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).