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

C22H19N5O6 — CID 98195265

IUPAC2-[(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19N5O6/c1-10-8-11(27(32)33)6-7-15(10)26-19(29)17-14(9-16(23)28)25-22(18(17)20(26)30)12-4-2-3-5-13(12)24-21(22)31/h2-8,14,17-18,25H,9H2,1H3,(H2,23,28)(H,24,31)/t14-,17+,18-,22+/m0/s1
InChIKeyQWDFWGBBKHHBQF-BDLVCKJPSA-N
MW449.42 g/mol
LogP0.70
Rot. Bonds4

About 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

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 (PubChem CID 98195265) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98195265
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name2-[(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H19N5O6/c1-10-8-11(27(32)33)6-7-15(10)26-19(29)17-14(9-16(23)28)25-22(18(17)20(26)30)12-4-2-3-5-13(12)24-21(22)31/h2-8,14,17-18,25H,9H2,1H3,(H2,23,28)(H,24,31)/t14-,17+,18-,22+/m0/s1
InChIKeyQWDFWGBBKHHBQF-BDLVCKJPSA-N
XLogP0.70
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
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,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
(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
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
2-[(1S,3R,3aR,6aR)-5-(5-chloro-2-methoxyphenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 6354481
(1S,3R,3aR,6aR)-5-(2,4-dimethylphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6352648
(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
(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
(1R,3S,3aR,6aR)-5-(5-methoxy-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 51705277
2-[(1S,3R,3aR,6aS)-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is QWDFWGBBKHHBQF-BDLVCKJPSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-10-8-11(27(32)33)6-7-15(10)26-19(29)17-14(9-16(23)28)25-22(18(17)20(26)30)12-4-2-3-5-13(12)24-21(22)31/h2-8,14,17-18,25H,9H2,1H3,(H2,23,28)(H,24,31)/t14-,17+,18-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98195265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).