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

C21H23ClN4O5 — CID 100849125

IUPAC3-[(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
SMILESNC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12
InChIInChI=1S/C21H23ClN4O5/c22-10-3-4-13-12(8-10)21(20(30)24-13)17-16(14(25-21)5-6-15(23)27)18(28)26(19(17)29)9-11-2-1-7-31-11/h3-4,8,11,14,16-17,25H,1-2,5-7,9H2,(H2,23,27)(H,24,30)/t11-,14-,16-,17-,21-/m0/s1
InChIKeyIHORFNLQKOWMTR-DKYSKURPSA-N
MW446.89 g/mol
LogP0.50
Rot. Bonds5

About 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

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 (PubChem CID 100849125) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID100849125
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Name3-[(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
SMILESNC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12
InChIInChI=1S/C21H23ClN4O5/c22-10-3-4-13-12(8-10)21(20(30)24-13)17-16(14(25-21)5-6-15(23)27)18(28)26(19(17)29)9-11-2-1-7-31-11/h3-4,8,11,14,16-17,25H,1-2,5-7,9H2,(H2,23,27)(H,24,30)/t11-,14-,16-,17-,21-/m0/s1
InChIKeyIHORFNLQKOWMTR-DKYSKURPSA-N
XLogP0.50
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 40986602
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
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
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
3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4908199
(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
(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
3-[(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125268449
3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 51554981
2-[(1R,3S,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]acetamide
CID 11910693
(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,6aS)-5'-fluoro-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 41092194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is IHORFNLQKOWMTR-DKYSKURPSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c22-10-3-4-13-12(8-10)21(20(30)24-13)17-16(14(25-21)5-6-15(23)27)18(28)26(19(17)29)9-11-2-1-7-31-11/h3-4,8,11,14,16-17,25H,1-2,5-7,9H2,(H2,23,27)(H,24,30)/t11-,14-,16-,17-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.89 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100849125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).