(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C27H22ClFN3O3+ — CID 6584728

IUPAC(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCc1c(Cl)ccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C27H21ClFN3O3/c1-14-19(28)12-11-18-23(14)30-26(35)27(18)22-21(20(31-27)13-15-5-3-2-4-6-15)24(33)32(25(22)34)17-9-7-16(29)8-10-17/h2-12,20-22,31H,13H2,1H3,(H,30,35)/p+1/t20-,21+,22-,27-/m0/s1
InChIKeyXVBHHPXFIUJNLJ-RJESQKRESA-O
MW490.94 g/mol
LogP2.93
Rot. Bonds3

About (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 6584728) has the molecular formula C27H22ClFN3O3+ and a molecular weight of 490.94 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID6584728
Molecular FormulaC27H22ClFN3O3+
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCc1c(Cl)ccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C27H21ClFN3O3/c1-14-19(28)12-11-18-23(14)30-26(35)27(18)22-21(20(31-27)13-15-5-3-2-4-6-15)24(33)32(25(22)34)17-9-7-16(29)8-10-17/h2-12,20-22,31H,13H2,1H3,(H,30,35)/p+1/t20-,21+,22-,27-/m0/s1
InChIKeyXVBHHPXFIUJNLJ-RJESQKRESA-O
XLogP2.93
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910606
(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910602
(3S,3'aR,8'aR,8'bS)-6-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41034911
(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7662282
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
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
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
2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3980017
(3S,3'aS,8'aR,8'bS)-6-chloro-7-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032510
(3R,3'aR,8'aR,8'bR)-2'-benzyl-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98776372
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
6'-chloro-1,7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4970230

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 6584728) is (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is Cc1c(Cl)ccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is XVBHHPXFIUJNLJ-RJESQKRESA-O. The full InChI is InChI=1S/C27H21ClFN3O3/c1-14-19(28)12-11-18-23(14)30-26(35)27(18)22-21(20(31-27)13-15-5-3-2-4-6-15)24(33)32(25(22)34)17-9-7-16(29)8-10-17/h2-12,20-22,31H,13H2,1H3,(H,30,35)/p+1/t20-,21+,22-,27-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 490.94 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-1-benzyl-6'-chloro-5-(4-fluorophenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 6584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).