3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide

C21H26N4O4 — CID 4870532

IUPAC3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
SMILESCCCCN1C(=O)C2C(CCC(N)=O)NC3(C(=O)Nc4c(C)cccc43)C2C1=O
InChIInChI=1S/C21H26N4O4/c1-3-4-10-25-18(27)15-13(8-9-14(22)26)24-21(16(15)19(25)28)12-7-5-6-11(2)17(12)23-20(21)29/h5-7,13,15-16,24H,3-4,8-10H2,1-2H3,(H2,22,26)(H,23,29)
InChIKeyVXGYICUJWIVSDJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.78
Rot. Bonds6

About 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide

3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide (PubChem CID 4870532) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide.

Molecular Properties

Compound Name3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
PubChem CID4870532
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
SMILESCCCCN1C(=O)C2C(CCC(N)=O)NC3(C(=O)Nc4c(C)cccc43)C2C1=O
InChIInChI=1S/C21H26N4O4/c1-3-4-10-25-18(27)15-13(8-9-14(22)26)24-21(16(15)19(25)28)12-7-5-6-11(2)17(12)23-20(21)29/h5-7,13,15-16,24H,3-4,8-10H2,1-2H3,(H2,22,26)(H,23,29)
InChIKeyVXGYICUJWIVSDJ-UHFFFAOYSA-N
XLogP0.78
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3R,3aR,6aS)-5-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 11910587
3-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765
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
3-[(1S,3S,3aS,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641142
3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910141
2-[(1S,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910526
3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26915770
3-[(1S,3R,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11909991
2-[(1R,3S,3aR,6aS)-7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883347
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163079807
3-[(1S,3S,3aR,6aS)-7'-chloro-5'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26879939
3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 29053169

Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The IUPAC name of 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide (CID 4870532) is 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide.
What is the SMILES notation for 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The canonical SMILES for 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide is CCCCN1C(=O)C2C(CCC(N)=O)NC3(C(=O)Nc4c(C)cccc43)C2C1=O.
What is the InChIKey of 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The InChIKey is VXGYICUJWIVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-4-10-25-18(27)15-13(8-9-14(22)26)24-21(16(15)19(25)28)12-7-5-6-11(2)17(12)23-20(21)29/h5-7,13,15-16,24H,3-4,8-10H2,1-2H3,(H2,22,26)(H,23,29).
What are the key properties of 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide is sourced from PubChem (CID 4870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).