(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

C23H22ClN3O6 — CID 29053392

IUPAC(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O6/c1-33-7-6-27-20(30)18-15(8-11-2-5-16(28)17(29)9-11)26-23(19(18)21(27)31)13-10-12(24)3-4-14(13)25-22(23)32/h2-5,9-10,15,18-19,26,28-29H,6-8H2,1H3,(H,25,32)/t15-,18-,19+,23-/m1/s1
InChIKeyBFLLMGXTOGRSPH-JYISGYRJSA-N
MW471.90 g/mol
LogP1.36
Rot. Bonds5

About (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

(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 (PubChem CID 29053392) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29053392
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O6/c1-33-7-6-27-20(30)18-15(8-11-2-5-16(28)17(29)9-11)26-23(19(18)21(27)31)13-10-12(24)3-4-14(13)25-22(23)32/h2-5,9-10,15,18-19,26,28-29H,6-8H2,1H3,(H,25,32)/t15-,18-,19+,23-/m1/s1
InChIKeyBFLLMGXTOGRSPH-JYISGYRJSA-N
XLogP1.36
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 51.36
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 (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 with MolForge

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Related Compounds

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CID 40986649
3-[(1S,3R,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
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CID 51555175
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CID 4898760
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CID 4907950
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1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (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?
The InChIKey is BFLLMGXTOGRSPH-JYISGYRJSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-33-7-6-27-20(30)18-15(8-11-2-5-16(28)17(29)9-11)26-23(19(18)21(27)31)13-10-12(24)3-4-14(13)25-22(23)32/h2-5,9-10,15,18-19,26,28-29H,6-8H2,1H3,(H,25,32)/t15-,18-,19+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.90 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29053392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).