(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H23FN4O3 — CID 26885073

IUPAC(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C29H23FN4O3/c1-15-5-4-7-20-25(15)32-28(37)29(20)24-23(26(35)34(27(24)36)18-11-9-17(30)10-12-18)22(33-29)13-16-14-31-21-8-3-2-6-19(16)21/h2-12,14,22-24,31,33H,13H2,1H3,(H,32,37)/t22-,23-,24+,29+/m1/s1
InChIKeyFTERLLSORKNUPR-CHCBTGSZSA-N
MW494.53 g/mol
LogP3.78
Rot. Bonds3

About (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 26885073) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID26885073
Molecular FormulaC29H23FN4O3
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Name(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C29H23FN4O3/c1-15-5-4-7-20-25(15)32-28(37)29(20)24-23(26(35)34(27(24)36)18-11-9-17(30)10-12-18)22(33-29)13-16-14-31-21-8-3-2-6-19(16)21/h2-12,14,22-24,31,33H,13H2,1H3,(H,32,37)/t22-,23-,24+,29+/m1/s1
InChIKeyFTERLLSORKNUPR-CHCBTGSZSA-N
XLogP3.78
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

[4-[(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 98170500
(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98529179
5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 73400221
(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98206694
(1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 100848176
(1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-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 95372983
(1R,3S,3aR,6aS)-5'-fluoro-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29056856
[4-[7'-chloro-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 44664487
N-[4-[(1S,3R,3aR,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 98204223
(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98204081
(1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98204471
N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 98203368

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 26885073) is (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FTERLLSORKNUPR-CHCBTGSZSA-N. The full InChI is InChI=1S/C29H23FN4O3/c1-15-5-4-7-20-25(15)32-28(37)29(20)24-23(26(35)34(27(24)36)18-11-9-17(30)10-12-18)22(33-29)13-16-14-31-21-8-3-2-6-19(16)21/h2-12,14,22-24,31,33H,13H2,1H3,(H,32,37)/t22-,23-,24+,29+/m1/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 494.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 26885073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).