(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C22H21N3O4 — CID 163045474

IUPAC(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/t12-,17+,18+,22-/m1/s1
InChIKeyBLRIYIZVOQLVAM-AAGXAIDPSA-N
MW391.43 g/mol
LogP1.64
Rot. Bonds3

About (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163045474) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163045474
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/t12-,17+,18+,22-/m1/s1
InChIKeyBLRIYIZVOQLVAM-AAGXAIDPSA-N
XLogP1.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 99981903
(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11878598
(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40824109
(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6353084
(1R,3R,3aR,6aS)-5-benzyl-1-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7094058
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6573769
3-[(1S,3S,3aR,6aS)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 29094040
(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910171
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555096
(1R,3R,3aR,6aR)-5-(4-methoxyphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162874995
5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4834378

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163045474) is (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[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,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is BLRIYIZVOQLVAM-AAGXAIDPSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/t12-,17+,18+,22-/m1/s1.
What are the key properties of (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 391.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163045474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).