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

C20H25ClN3O4+ — CID 7640965

IUPAC(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@@H](C)O)[NH2+][C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/p+1/t9-,10+,13-,14-,16-,20-/m0/s1
InChIKeyKYBSGTWCHDEYMC-PLCXRCKASA-O
MW406.89 g/mol
LogP0.52
Rot. Bonds3

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

(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7640965) has the molecular formula C20H25ClN3O4+ and a molecular weight of 406.89 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7640965
Molecular FormulaC20H25ClN3O4+
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@@H](C)O)[NH2+][C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/p+1/t9-,10+,13-,14-,16-,20-/m0/s1
InChIKeyKYBSGTWCHDEYMC-PLCXRCKASA-O
XLogP0.52
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[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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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7640965) is (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[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 (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@@H](C)O)[NH2+][C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KYBSGTWCHDEYMC-PLCXRCKASA-O. The full InChI is InChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/p+1/t9-,10+,13-,14-,16-,20-/m0/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 406.89 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7640965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).