2-[(1S,3S,3aS,6aS)-7'-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]acetamide

C20H21ClN4O5 — CID 98451266

IUPAC2-[(1S,3S,3aS,6aS)-7'-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]acetamide
SMILESNC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12
InChIInChI=1S/C20H21ClN4O5/c21-11-5-1-4-10-16(11)23-19(29)20(10)15-14(12(24-20)7-13(22)26)17(27)25(18(15)28)8-9-3-2-6-30-9/h1,4-5,9,12,14-15,24H,2-3,6-8H2,(H2,22,26)(H,23,29)/t9-,12-,14+,15+,20+/m0/s1
InChIKeySKXPXFPKMWAWBT-JJOMQTDWSA-N
MW432.86 g/mol
LogP0.11
Rot. Bonds4

About 2-[(1S,3S,3aS,6aS)-7'-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]acetamide

2-[(1S,3S,3aS,6aS)-7'-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]acetamide (PubChem CID 98451266) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[(1S,3S,3aS,6aS)-7'-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]acetamide.

Molecular Properties

Compound Name2-[(1S,3S,3aS,6aS)-7'-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]acetamide
PubChem CID98451266
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name2-[(1S,3S,3aS,6aS)-7'-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]acetamide
SMILESNC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12
InChIInChI=1S/C20H21ClN4O5/c21-11-5-1-4-10-16(11)23-19(29)20(10)15-14(12(24-20)7-13(22)26)17(27)25(18(15)28)8-9-3-2-6-30-9/h1,4-5,9,12,14-15,24H,2-3,6-8H2,(H2,22,26)(H,23,29)/t9-,12-,14+,15+,20+/m0/s1
InChIKeySKXPXFPKMWAWBT-JJOMQTDWSA-N
XLogP0.11
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3S,3aS,6aS)-7'-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]acetamide with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124783629
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
(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7710933
2-(5-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4885908
2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 125335352
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883465
(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
(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-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765
2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 125382471
3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910326
2-[(1S,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 92506480

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,3aS,6aS)-7'-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]acetamide?
The IUPAC name of 2-[(1S,3S,3aS,6aS)-7'-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]acetamide (CID 98451266) is 2-[(1S,3S,3aS,6aS)-7'-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]acetamide.
What is the SMILES notation for 2-[(1S,3S,3aS,6aS)-7'-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]acetamide?
The canonical SMILES for 2-[(1S,3S,3aS,6aS)-7'-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]acetamide is NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12.
What is the InChIKey of 2-[(1S,3S,3aS,6aS)-7'-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]acetamide?
The InChIKey is SKXPXFPKMWAWBT-JJOMQTDWSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c21-11-5-1-4-10-16(11)23-19(29)20(10)15-14(12(24-20)7-13(22)26)17(27)25(18(15)28)8-9-3-2-6-30-9/h1,4-5,9,12,14-15,24H,2-3,6-8H2,(H2,22,26)(H,23,29)/t9-,12-,14+,15+,20+/m0/s1.
What are the key properties of 2-[(1S,3S,3aS,6aS)-7'-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]acetamide?
2-[(1S,3S,3aS,6aS)-7'-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]acetamide has a molecular weight of 432.86 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,3aS,6aS)-7'-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]acetamide is sourced from PubChem (CID 98451266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).