3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid

C25H24ClN3O5 — CID 26879810

IUPAC3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C25H24ClN3O5/c1-13-11-15(26)12-16-21(13)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,28H,7-10H2,1H3,(H,27,34)(H,30,31)/t17-,19-,20+,25-/m1/s1
InChIKeyCYUKBVOPAXCBNU-NRGSMNHXSA-N
MW481.94 g/mol
LogP2.48
Rot. Bonds6

About 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid

3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid (PubChem CID 26879810) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid
PubChem CID26879810
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C25H24ClN3O5/c1-13-11-15(26)12-16-21(13)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,28H,7-10H2,1H3,(H,27,34)(H,30,31)/t17-,19-,20+,25-/m1/s1
InChIKeyCYUKBVOPAXCBNU-NRGSMNHXSA-N
XLogP2.48
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid with MolForge

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Related Compounds

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
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690473
3-[(1S,3S,3aR,6aS)-7'-chloro-5'-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 26879939
(1R,3R,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275
2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 163081503
3-[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]propanoic acid
CID 4902071
2-[(1R,3S,3aR,6aS)-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]acetamide
CID 26883347
3-[(1R,3S,3aR,6aS)-7'-ethyl-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 26915770
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081407
2-[(1S,3R,3aS,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 124540377
2-[(1R,3R,3aS,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 163080544
2-[(1S,3S,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 93114560

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid?
The IUPAC name of 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid (CID 26879810) is 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid.
What is the SMILES notation for 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid?
The canonical SMILES for 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid is Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid?
The InChIKey is CYUKBVOPAXCBNU-NRGSMNHXSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-13-11-15(26)12-16-21(13)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,28H,7-10H2,1H3,(H,27,34)(H,30,31)/t17-,19-,20+,25-/m1/s1.
What are the key properties of 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid?
3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid has a molecular weight of 481.94 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,3aR,6aS)-5'-chloro-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]propanoic acid is sourced from PubChem (CID 26879810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).