1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H18N4O5 — CID 3739460

IUPAC1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C21H18N4O5/c1-10-7-8-12(25(29)30)9-15(10)24-18(26)16-11(2)23-21(17(16)19(24)27)13-5-3-4-6-14(13)22-20(21)28/h3-9,11,16-17,23H,1-2H3,(H,22,28)
InChIKeySLKXOQKYDNXEGO-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.85
Rot. Bonds2

About 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 3739460) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID3739460
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C21H18N4O5/c1-10-7-8-12(25(29)30)9-15(10)24-18(26)16-11(2)23-21(17(16)19(24)27)13-5-3-4-6-14(13)22-20(21)28/h3-9,11,16-17,23H,1-2H3,(H,22,28)
InChIKeySLKXOQKYDNXEGO-UHFFFAOYSA-N
XLogP1.85
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,3aR,6aS)-5-(2-methyl-5-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40911119
(1S,3R,3aR,6aR)-5-(2-methyl-4-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 100824695
2-[(1S,3S,3aR,6aS)-5-(2-methyl-4-nitrophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 98195265
5-(2-methyl-4-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4887810
(1S,3R,3aS,6aS)-5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774679
5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4889377
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
(1S,3R,3aS,6aS)-5-(4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26904378
2-[(1S,3R,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 6357979
(1S,3S,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6588873
5-(3-bromophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 3572267
(1S,3R,3aR,6aR)-5-(3-fluorophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6351191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 3739460) is 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C)NC3(C(=O)Nc4ccccc43)C2C1=O.
What is the InChIKey of 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is SLKXOQKYDNXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-10-7-8-12(25(29)30)9-15(10)24-18(26)16-11(2)23-21(17(16)19(24)27)13-5-3-4-6-14(13)22-20(21)28/h3-9,11,16-17,23H,1-2H3,(H,22,28).
What are the key properties of 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 406.40 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methyl-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 3739460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).