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

C24H32N3O3+ — CID 3378023

IUPAC5-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
SMILESC=CCN1C(=O)C2([NH2+]C(CC(C)C)C3C(=O)N(CCCC)C(=O)C32)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/p+1
InChIKeyCCPFXTOFIDHMBG-UHFFFAOYSA-O
MW410.54 g/mol
LogP1.81
Rot. Bonds7

About 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

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 (PubChem CID 3378023) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID3378023
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name5-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
SMILESC=CCN1C(=O)C2([NH2+]C(CC(C)C)C3C(=O)N(CCCC)C(=O)C32)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/p+1
InChIKeyCCPFXTOFIDHMBG-UHFFFAOYSA-O
XLogP1.81
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.81
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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Related Compounds

(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
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
(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
(1R,3S,3aR,6aR)-5-methyl-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 11896951
(1R,3R,3aR,6aS)-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 7319689
(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
(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
3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910361
(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910541
(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641192
(1S,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641194
(1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
CID 7320527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)C2([NH2+]C(CC(C)C)C3C(=O)N(CCCC)C(=O)C32)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is CCPFXTOFIDHMBG-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 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?
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 has a molecular weight of 410.54 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3378023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).