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

C20H23FN4O4 — CID 4895409

IUPAC3-(5-butyl-5'-fluoro-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)Nc4ccc(F)cc43)C2C1=O
InChIInChI=1S/C20H23FN4O4/c1-2-3-8-25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-9-10(21)4-5-12(11)23-19(20)29/h4-5,9,13,15-16,24H,2-3,6-8H2,1H3,(H2,22,26)(H,23,29)
InChIKeyMLSCSGIKTCSREV-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.61
Rot. Bonds6

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

3-(5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide (PubChem CID 4895409) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-(5-butyl-5'-fluoro-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-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
PubChem CID4895409
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name3-(5-butyl-5'-fluoro-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)Nc4ccc(F)cc43)C2C1=O
InChIInChI=1S/C20H23FN4O4/c1-2-3-8-25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-9-10(21)4-5-12(11)23-19(20)29/h4-5,9,13,15-16,24H,2-3,6-8H2,1H3,(H2,22,26)(H,23,29)
InChIKeyMLSCSGIKTCSREV-UHFFFAOYSA-N
XLogP0.61
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-5'-fluoro-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-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide (CID 4895409) is 3-(5-butyl-5'-fluoro-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-5'-fluoro-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-5'-fluoro-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)Nc4ccc(F)cc43)C2C1=O.
What is the InChIKey of 3-(5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The InChIKey is MLSCSGIKTCSREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-2-3-8-25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-9-10(21)4-5-12(11)23-19(20)29/h4-5,9,13,15-16,24H,2-3,6-8H2,1H3,(H2,22,26)(H,23,29).
What are the key properties of 3-(5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
3-(5-butyl-5'-fluoro-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 402.43 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-5'-fluoro-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 4895409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).