3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C25H25ClN4O4 — CID 6356794

IUPAC3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H25ClN4O4/c1-3-13-4-6-14(7-5-13)30-22(32)19-17(10-11-18(27)31)29-25(20(19)23(30)33)15-8-9-16(26)12(2)21(15)28-24(25)34/h4-9,17,19-20,29H,3,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t17-,19-,20-,25-/m0/s1
InChIKeySISNMOGMCWYMIA-PEKRRXIPSA-N
MW480.95 g/mol
LogP2.40
Rot. Bonds5

About 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 6356794) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID6356794
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H25ClN4O4/c1-3-13-4-6-14(7-5-13)30-22(32)19-17(10-11-18(27)31)29-25(20(19)23(30)33)15-8-9-16(26)12(2)21(15)28-24(25)34/h4-9,17,19-20,29H,3,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t17-,19-,20-,25-/m0/s1
InChIKeySISNMOGMCWYMIA-PEKRRXIPSA-N
XLogP2.40
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3R,3aR,6aS)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 51554732
3-[6'-chloro-5-(3-chloro-4-fluorophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4890108
3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100847704
3-[6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4860092
3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 2037875
ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 29094132
ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 40824268
3-[(1R,3R,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163080344
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163079807
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
3-[6'-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]propanoic acid
CID 4835657
methyl 2-[(1S,3S,3aS,6aS)-1-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 124540301

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[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)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 6356794) is 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[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)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[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)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is CCc1ccc(N2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1.
What is the InChIKey of 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is SISNMOGMCWYMIA-PEKRRXIPSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-3-13-4-6-14(7-5-13)30-22(32)19-17(10-11-18(27)31)29-25(20(19)23(30)33)15-8-9-16(26)12(2)21(15)28-24(25)34/h4-9,17,19-20,29H,3,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t17-,19-,20-,25-/m0/s1.
What are the key properties of 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 480.95 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 6356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).