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

C27H30N3O3+ — CID 4148953

IUPAC5-benzyl-1-(2-methylpropyl)-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)C2([NH2+]C(CC(C)C)C3C(=O)N(Cc4ccccc4)C(=O)C32)c2ccccc21
InChIInChI=1S/C27H29N3O3/c1-4-14-29-21-13-9-8-12-19(21)27(26(29)33)23-22(20(28-27)15-17(2)3)24(31)30(25(23)32)16-18-10-6-5-7-11-18/h4-13,17,20,22-23,28H,1,14-16H2,2-3H3/p+1
InChIKeyAAPFVZOGMOQGDV-UHFFFAOYSA-O
MW444.56 g/mol
LogP2.21
Rot. Bonds6

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

5-benzyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 4148953) has the molecular formula C27H30N3O3+ and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-benzyl-1-(2-methylpropyl)-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 Name5-benzyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
PubChem CID4148953
Molecular FormulaC27H30N3O3+
Molecular Weight444.56 g/mol
Exact Mass444.23
IUPAC Name5-benzyl-1-(2-methylpropyl)-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)C2([NH2+]C(CC(C)C)C3C(=O)N(Cc4ccccc4)C(=O)C32)c2ccccc21
InChIInChI=1S/C27H29N3O3/c1-4-14-29-21-13-9-8-12-19(21)27(26(29)33)23-22(20(28-27)15-17(2)3)24(31)30(25(23)32)16-18-10-6-5-7-11-18/h4-13,17,20,22-23,28H,1,14-16H2,2-3H3/p+1
InChIKeyAAPFVZOGMOQGDV-UHFFFAOYSA-O
XLogP2.21
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.21
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 5-benzyl-1-(2-methylpropyl)-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 5-benzyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 4148953) is 5-benzyl-1-(2-methylpropyl)-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 5-benzyl-1-(2-methylpropyl)-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 5-benzyl-1-(2-methylpropyl)-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)C2([NH2+]C(CC(C)C)C3C(=O)N(Cc4ccccc4)C(=O)C32)c2ccccc21.
What is the InChIKey of 5-benzyl-1-(2-methylpropyl)-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 AAPFVZOGMOQGDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N3O3/c1-4-14-29-21-13-9-8-12-19(21)27(26(29)33)23-22(20(28-27)15-17(2)3)24(31)30(25(23)32)16-18-10-6-5-7-11-18/h4-13,17,20,22-23,28H,1,14-16H2,2-3H3/p+1.
What are the key properties of 5-benzyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?
5-benzyl-1-(2-methylpropyl)-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 444.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-methylpropyl)-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 4148953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).