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

C25H24BrN3O6 — CID 98168753

IUPAC(1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)c(O)c3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C25H24BrN3O6/c26-13-4-5-16-15(10-13)25(24(34)27-16)21-20(17(28-25)8-12-3-6-18(30)19(31)9-12)22(32)29(23(21)33)11-14-2-1-7-35-14/h3-6,9-10,14,17,20-21,28,30-31H,1-2,7-8,11H2,(H,27,34)/t14-,17-,20+,21-,25-/m0/s1
InChIKeyJVAFDVXUNQGRSG-WTFHDJKSSA-N
MW542.39 g/mol
LogP2.00
Rot. Bonds4

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

(1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98168753) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID98168753
Molecular FormulaC25H24BrN3O6
Molecular Weight542.39 g/mol
Exact Mass541.08
IUPAC Name(1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)c(O)c3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C25H24BrN3O6/c26-13-4-5-16-15(10-13)25(24(34)27-16)21-20(17(28-25)8-12-3-6-18(30)19(31)9-12)22(32)29(23(21)33)11-14-2-1-7-35-14/h3-6,9-10,14,17,20-21,28,30-31H,1-2,7-8,11H2,(H,27,34)/t14-,17-,20+,21-,25-/m0/s1
InChIKeyJVAFDVXUNQGRSG-WTFHDJKSSA-N
XLogP2.00
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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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Related Compounds

(1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98168755
3-[(1S,3R,3aR,6aR)-5'-chloro-2',4,6-trioxo-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100849125
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124894716
(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
5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4907950
(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125386507
(1R,3S,3aR,6aS)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29053392
(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
(1S,3S,3aR,6aS)-5'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98194625
(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95373336
(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690672
5-butan-2-yl-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4898760

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98168753) is (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]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'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]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)c(O)c3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is JVAFDVXUNQGRSG-WTFHDJKSSA-N. The full InChI is InChI=1S/C25H24BrN3O6/c26-13-4-5-16-15(10-13)25(24(34)27-16)21-20(17(28-25)8-12-3-6-18(30)19(31)9-12)22(32)29(23(21)33)11-14-2-1-7-35-14/h3-6,9-10,14,17,20-21,28,30-31H,1-2,7-8,11H2,(H,27,34)/t14-,17-,20+,21-,25-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 542.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98168753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).