(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C24H24FN3O5 — CID 40971700

IUPAC(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24FN3O5/c1-2-3-8-28-21(31)19-16(9-12-4-7-17(29)18(30)10-12)27-24(20(19)22(28)32)14-11-13(25)5-6-15(14)26-23(24)33/h4-7,10-11,16,19-20,27,29-30H,2-3,8-9H2,1H3,(H,26,33)/t16-,19+,20-,24-/m0/s1
InChIKeyNZWAHZQUPJZOFJ-XXPWESIGSA-N
MW453.47 g/mol
LogP2.00
Rot. Bonds5

About (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 40971700) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID40971700
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24FN3O5/c1-2-3-8-28-21(31)19-16(9-12-4-7-17(29)18(30)10-12)27-24(20(19)22(28)32)14-11-13(25)5-6-15(14)26-23(24)33/h4-7,10-11,16,19-20,27,29-30H,2-3,8-9H2,1H3,(H,26,33)/t16-,19+,20-,24-/m0/s1
InChIKeyNZWAHZQUPJZOFJ-XXPWESIGSA-N
XLogP2.00
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 4895731
(1S,3R,3aR,6aS)-5-butyl-5'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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CID 98193167

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40971700) is (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is NZWAHZQUPJZOFJ-XXPWESIGSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-2-3-8-28-21(31)19-16(9-12-4-7-17(29)18(30)10-12)27-24(20(19)22(28)32)14-11-13(25)5-6-15(14)26-23(24)33/h4-7,10-11,16,19-20,27,29-30H,2-3,8-9H2,1H3,(H,26,33)/t16-,19+,20-,24-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 453.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5-butyl-1-[(3,4-dihydroxyphenyl)methyl]-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 40971700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).