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

C21H28N3O3+ — CID 11910098

IUPAC(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[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(C)C)[NH2+][C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O
InChIInChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)14-15(19(24)26)21(23-16(14)10(2)3)13-9-7-8-11(4)17(13)22-20(21)27/h7-10,12,14-16,23H,6H2,1-5H3,(H,22,27)/p+1/t12-,14+,15+,16-,21-/m1/s1
InChIKeyYHJBFALZYUQLJS-FUZBQXNDSA-O
MW370.47 g/mol
LogP1.14
Rot. Bonds3

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

(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910098) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11910098
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[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(C)C)[NH2+][C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O
InChIInChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)14-15(19(24)26)21(23-16(14)10(2)3)13-9-7-8-11(4)17(13)22-20(21)27/h7-10,12,14-16,23H,6H2,1-5H3,(H,22,27)/p+1/t12-,14+,15+,16-,21-/m1/s1
InChIKeyYHJBFALZYUQLJS-FUZBQXNDSA-O
XLogP1.14
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11910098) is (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[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,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[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(C)C)[NH2+][C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O.
What is the InChIKey of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is YHJBFALZYUQLJS-FUZBQXNDSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)14-15(19(24)26)21(23-16(14)10(2)3)13-9-7-8-11(4)17(13)22-20(21)27/h7-10,12,14-16,23H,6H2,1-5H3,(H,22,27)/p+1/t12-,14+,15+,16-,21-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 370.47 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).