(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

C18H20ClN3O5 — CID 7642365

IUPAC(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
SMILESCOCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
InChIInChI=1S/C18H20ClN3O5/c1-8(23)13-11-12(16(25)22(15(11)24)6-7-27-2)18(21-13)9-4-3-5-10(19)14(9)20-17(18)26/h3-5,8,11-13,21,23H,6-7H2,1-2H3,(H,20,26)/t8-,11-,12-,13-,18-/m0/s1
InChIKeyBUONQAWZMCXZSY-GRZMIYOTSA-N
MW393.83 g/mol
LogP0.09
Rot. Bonds4

About (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

(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 (PubChem CID 7642365) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7642365
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name(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
SMILESCOCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
InChIInChI=1S/C18H20ClN3O5/c1-8(23)13-11-12(16(25)22(15(11)24)6-7-27-2)18(21-13)9-4-3-5-10(19)14(9)20-17(18)26/h3-5,8,11-13,21,23H,6-7H2,1-2H3,(H,20,26)/t8-,11-,12-,13-,18-/m0/s1
InChIKeyBUONQAWZMCXZSY-GRZMIYOTSA-N
XLogP0.09
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
7'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4972150
(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
(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)-7'-chloro-5-(2-methoxyethyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642323
(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
3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 29053169
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is BUONQAWZMCXZSY-GRZMIYOTSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-8(23)13-11-12(16(25)22(15(11)24)6-7-27-2)18(21-13)9-4-3-5-10(19)14(9)20-17(18)26/h3-5,8,11-13,21,23H,6-7H2,1-2H3,(H,20,26)/t8-,11-,12-,13-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.83 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7642365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).