(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C28H24ClN3O4 — CID 163081282

IUPAC(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O4/c29-20-8-4-7-19-24(20)30-27(36)28(19)23-22(21(31-28)15-17-9-11-18(33)12-10-17)25(34)32(26(23)35)14-13-16-5-2-1-3-6-16/h1-12,21-23,31,33H,13-15H2,(H,30,36)/t21-,22-,23-,28+/m0/s1
InChIKeyWUFRNNBYKIXAKC-KKQCDPINSA-N
MW501.97 g/mol
LogP3.25
Rot. Bonds5

About (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163081282) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163081282
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Name(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H24ClN3O4/c29-20-8-4-7-19-24(20)30-27(36)28(19)23-22(21(31-28)15-17-9-11-18(33)12-10-17)25(34)32(26(23)35)14-13-16-5-2-1-3-6-16/h1-12,21-23,31,33H,13-15H2,(H,30,36)/t21-,22-,23-,28+/m0/s1
InChIKeyWUFRNNBYKIXAKC-KKQCDPINSA-N
XLogP3.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26879899
(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125344934
7'-chloro-1-[(4-hydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838855
1-[(4-hydroxyphenyl)methyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838862
2-[(1R,3R,3aR,6aS)-7'-chloro-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 40825722
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081407
(1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95372571
(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125386034
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95373387
(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163082238
(1R,3R,3aR,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825337
(1R,3R,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163081282) is (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)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,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is WUFRNNBYKIXAKC-KKQCDPINSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c29-20-8-4-7-19-24(20)30-27(36)28(19)23-22(21(31-28)15-17-9-11-18(33)12-10-17)25(34)32(26(23)35)14-13-16-5-2-1-3-6-16/h1-12,21-23,31,33H,13-15H2,(H,30,36)/t21-,22-,23-,28+/m0/s1.
What are the key properties of (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 501.97 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163081282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).