(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C24H31N3O3 — CID 99737061

IUPAC(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H31N3O3/c1-5-7-13-27-21(28)19-17(14-15(3)4)25-24(20(19)22(27)29)16-10-8-9-11-18(16)26(12-6-2)23(24)30/h6,8-11,15,17,19-20,25H,2,5,7,12-14H2,1,3-4H3/t17-,19+,20-,24+/m1/s1
InChIKeyCCPFXTOFIDHMBG-CWMLTSOLSA-N
MW409.53 g/mol
LogP2.83
Rot. Bonds7

About (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 99737061) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID99737061
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H31N3O3/c1-5-7-13-27-21(28)19-17(14-15(3)4)25-24(20(19)22(27)29)16-10-8-9-11-18(16)26(12-6-2)23(24)30/h6,8-11,15,17,19-20,25H,2,5,7,12-14H2,1,3-4H3/t17-,19+,20-,24+/m1/s1
InChIKeyCCPFXTOFIDHMBG-CWMLTSOLSA-N
XLogP2.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-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 3378023
(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99983569
5-butyl-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4897547
(1S,3S,3aR,6aS)-5-methyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 11896946
(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7235983
(1R,3R,3aR,6aS)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558757
(1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124823335
5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 4916557
(1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51506972
(1S,3R,3aS,6aR)-1'-[(3,4-dichlorophenyl)methyl]-5-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124812728
(1S,3S,3aR,6aR)-5-butyl-1-(2-methylsulfanylethyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
CID 11897491
(1R,3R,3aR,6aS)-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506655

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 99737061) is (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is CCPFXTOFIDHMBG-CWMLTSOLSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-7-13-27-21(28)19-17(14-15(3)4)25-24(20(19)22(27)29)16-10-8-9-11-18(16)26(12-6-2)23(24)30/h6,8-11,15,17,19-20,25H,2,5,7,12-14H2,1,3-4H3/t17-,19+,20-,24+/m1/s1.
What are the key properties of (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 409.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aR)-5-butyl-1-(2-methylpropyl)-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 99737061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).