(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H22ClN3O5 — CID 124774748

IUPAC(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[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@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C19H22ClN3O5/c1-8-6-10-15(11(20)7-8)21-18(27)19(10)13-12(14(22-19)9(2)24)16(25)23(17(13)26)4-5-28-3/h6-7,9,12-14,22,24H,4-5H2,1-3H3,(H,21,27)/t9-,12-,13+,14-,19-/m0/s1
InChIKeyMFLJGFJRRZDOEX-LNUMWUMJSA-N
MW407.85 g/mol
LogP0.40
Rot. Bonds4

About (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 124774748) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID124774748
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[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@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C19H22ClN3O5/c1-8-6-10-15(11(20)7-8)21-18(27)19(10)13-12(14(22-19)9(2)24)16(25)23(17(13)26)4-5-28-3/h6-7,9,12-14,22,24H,4-5H2,1-3H3,(H,21,27)/t9-,12-,13+,14-,19-/m0/s1
InChIKeyMFLJGFJRRZDOEX-LNUMWUMJSA-N
XLogP0.40
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[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

(1R,3S,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640676
(1R,3R,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640674
(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
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-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 7642197
(1R,3R,3aR,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642365
(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646265
(1S,3S,3aR,6aR)-5-[(2R)-butan-2-yl]-7'-chloro-1-[(1R)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40914872
(1S,3S,3aR,6aS)-7'-chloro-5-cycloheptyl-1-[(1S)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774356
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
(1R,3S,3aR,6aS)-7'-chloro-5-cycloheptyl-1-[(1R)-1-hydroxyethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690652
(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40916581
(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7645410

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 124774748) is (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[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,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[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@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@H]2C1=O.
What is the InChIKey of (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is MFLJGFJRRZDOEX-LNUMWUMJSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-8-6-10-15(11(20)7-8)21-18(27)19(10)13-12(14(22-19)9(2)24)16(25)23(17(13)26)4-5-28-3/h6-7,9,12-14,22,24H,4-5H2,1-3H3,(H,21,27)/t9-,12-,13+,14-,19-/m0/s1.
What are the key properties of (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 407.85 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 124774748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).