(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

C18H20N3O3+ — CID 7319692

IUPAC(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2([NH2+][C@H](C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C18H19N3O3/c1-4-9-21-12-8-6-5-7-11(12)18(17(21)24)14-13(10(2)19-18)15(22)20(3)16(14)23/h4-8,10,13-14,19H,1,9H2,2-3H3/p+1/t10-,13+,14+,18+/m1/s1
InChIKeyWKEYEADUZFQINL-QSUJAYFNSA-O
MW326.38 g/mol
LogP-0.39
Rot. Bonds2

About (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione

(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 7319692) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
PubChem CID7319692
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2([NH2+][C@H](C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C18H19N3O3/c1-4-9-21-12-8-6-5-7-11(12)18(17(21)24)14-13(10(2)19-18)15(22)20(3)16(14)23/h4-8,10,13-14,19H,1,9H2,2-3H3/p+1/t10-,13+,14+,18+/m1/s1
InChIKeyWKEYEADUZFQINL-QSUJAYFNSA-O
XLogP-0.39
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 7319692) is (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@]2([NH2+][C@H](C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
The InChIKey is WKEYEADUZFQINL-QSUJAYFNSA-O. The full InChI is InChI=1S/C18H19N3O3/c1-4-9-21-12-8-6-5-7-11(12)18(17(21)24)14-13(10(2)19-18)15(22)20(3)16(14)23/h4-8,10,13-14,19H,1,9H2,2-3H3/p+1/t10-,13+,14+,18+/m1/s1.
What are the key properties of (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
(1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione has a molecular weight of 326.38 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aR)-1,5-dimethyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 7319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).