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

C24H25N3O5 — CID 41067435

IUPAC(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5/c1-23(2,3)27-20(30)18-15(10-12-8-9-16(28)17(29)11-12)26-24(19(18)21(27)31)13-6-4-5-7-14(13)25-22(24)32/h4-9,11,15,18-19,26,28-29H,10H2,1-3H3,(H,25,32)/t15-,18+,19-,24-/m0/s1
InChIKeyRVFVSGVDHHYGIE-WDEBQMKVSA-N
MW435.48 g/mol
LogP1.86
Rot. Bonds2

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

(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 41067435) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)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-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID41067435
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5/c1-23(2,3)27-20(30)18-15(10-12-8-9-16(28)17(29)11-12)26-24(19(18)21(27)31)13-6-4-5-7-14(13)25-22(24)32/h4-9,11,15,18-19,26,28-29H,10H2,1-3H3,(H,25,32)/t15-,18+,19-,24-/m0/s1
InChIKeyRVFVSGVDHHYGIE-WDEBQMKVSA-N
XLogP1.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.86
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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(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(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
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(1S,3R,3aS,6aS)-5-(4-chlorophenyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124540229
(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3R,3aR,6aS)-1-benzyl-5-tert-butyl-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1R,3R,3aR,6aS)-5-tert-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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[4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
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[4-[(1R,3S,3aR,6aR)-1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 163055102
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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5-tert-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4975740

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)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-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 41067435) is (1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)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-tert-butyl-1-[(3,4-dihydroxyphenyl)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-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is RVFVSGVDHHYGIE-WDEBQMKVSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-23(2,3)27-20(30)18-15(10-12-8-9-16(28)17(29)11-12)26-24(19(18)21(27)31)13-6-4-5-7-14(13)25-22(24)32/h4-9,11,15,18-19,26,28-29H,10H2,1-3H3,(H,25,32)/t15-,18+,19-,24-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 435.48 g/mol, XLogP of 1.86, 2 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-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 41067435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).