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

C24H20ClN3O7 — CID 125268449

IUPAC3-[(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
SMILESO=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C24H20ClN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15-,19-,20-,24-/m0/s1
InChIKeyUNZNMYRTDVBSNM-XBVRUNOSSA-N
MW497.89 g/mol
LogP1.85
Rot. Bonds5

About 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

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 (PubChem CID 125268449) has the molecular formula C24H20ClN3O7 and a molecular weight of 497.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID125268449
Molecular FormulaC24H20ClN3O7
Molecular Weight497.89 g/mol
Exact Mass497.10
IUPAC Name3-[(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
SMILESO=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C24H20ClN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15-,19-,20-,24-/m0/s1
InChIKeyUNZNMYRTDVBSNM-XBVRUNOSSA-N
XLogP1.85
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[(1S,3R,3aR,6aS)-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]propanamide
CID 40825376
3-[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]propanamide
CID 4839209
3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 41074004
3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960799
3-[(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960798
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
5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4907950
3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081821
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658438
(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163050833
3-[(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]propanoic acid
CID 125387941
(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 100878787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is UNZNMYRTDVBSNM-XBVRUNOSSA-N. The full InChI is InChI=1S/C24H20ClN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15-,19-,20-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.89 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125268449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).