(1R,3S,3aR,6aS)-5-tert-butyl-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 7641812

IUPAC(1R,3S,3aR,6aS)-5-tert-butyl-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
SMILESCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21
InChIInChI=1S/C21H27N3O3/c1-10(2)15-13-14(18(26)24(17(13)25)20(4,5)6)21(23-15)12-9-7-8-11(3)16(12)22-19(21)27/h7-10,13-15,23H,1-6H3,(H,22,27)/p+1/t13-,14-,15+,21+/m0/s1
InChIKeyDMKXXMBABNHHDX-FQSKDFRHSA-O
MW370.47 g/mol
LogP1.14
Rot. Bonds1

About (1R,3S,3aR,6aS)-5-tert-butyl-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-tert-butyl-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 7641812) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-tert-butyl-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-tert-butyl-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 CID7641812
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(1R,3S,3aR,6aS)-5-tert-butyl-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
SMILESCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21
InChIInChI=1S/C21H27N3O3/c1-10(2)15-13-14(18(26)24(17(13)25)20(4,5)6)21(23-15)12-9-7-8-11(3)16(12)22-19(21)27/h7-10,13-15,23H,1-6H3,(H,22,27)/p+1/t13-,14-,15+,21+/m0/s1
InChIKeyDMKXXMBABNHHDX-FQSKDFRHSA-O
XLogP1.14
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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-tert-butyl-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

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Related Compounds

(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
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645107
(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645109
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642946
(1R,3R,3aR,6aS)-5-tert-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643086
(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910351
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646327
(1R,3R,3aR,6aS)-5-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641403
(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7662282
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-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 7641475
3-[(1S,3S,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910082
3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910086

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-tert-butyl-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-tert-butyl-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 7641812) is (1R,3S,3aR,6aS)-5-tert-butyl-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-tert-butyl-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-tert-butyl-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 Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](C(C)C)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-5-tert-butyl-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 DMKXXMBABNHHDX-FQSKDFRHSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-10(2)15-13-14(18(26)24(17(13)25)20(4,5)6)21(23-15)12-9-7-8-11(3)16(12)22-19(21)27/h7-10,13-15,23H,1-6H3,(H,22,27)/p+1/t13-,14-,15+,21+/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-tert-butyl-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-tert-butyl-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, 1 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-tert-butyl-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 7641812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).