(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

C24H24ClN3O4 — CID 41067260

IUPAC(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24ClN3O4/c1-2-3-10-28-21(30)19-18(11-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-12-14(25)6-9-17(16)26-23(24)32/h4-9,12,18-20,27,29H,2-3,10-11H2,1H3,(H,26,32)/t18-,19+,20-,24-/m0/s1
InChIKeyFUUWESJRHWQYMX-VKDGWMQASA-N
MW453.93 g/mol
LogP2.81
Rot. Bonds5

About (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

(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 (PubChem CID 41067260) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41067260
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24ClN3O4/c1-2-3-10-28-21(30)19-18(11-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-12-14(25)6-9-17(16)26-23(24)32/h4-9,12,18-20,27,29H,2-3,10-11H2,1H3,(H,26,32)/t18-,19+,20-,24-/m0/s1
InChIKeyFUUWESJRHWQYMX-VKDGWMQASA-N
XLogP2.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 41067260) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is FUUWESJRHWQYMX-VKDGWMQASA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-2-3-10-28-21(30)19-18(11-13-4-7-15(29)8-5-13)27-24(20(19)22(28)31)16-12-14(25)6-9-17(16)26-23(24)32/h4-9,12,18-20,27,29H,2-3,10-11H2,1H3,(H,26,32)/t18-,19+,20-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.93 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41067260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).