[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone

C25H25N5O — CID 171908141

IUPAC[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H25N5O/c31-25(22-12-18-8-4-5-9-21(18)28-22)30-14-19-13-29(16-23-26-10-11-27-23)15-20(19)24(30)17-6-2-1-3-7-17/h1-12,19-20,24,28H,13-16H2,(H,26,27)/t19-,20-,24+/m0/s1
InChIKeyJJVQDKIGQBZRJH-MZLICYQSSA-N
MW411.51 g/mol
LogP3.84
Rot. Bonds4

About [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone

[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone (PubChem CID 171908141) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone
PubChem CID171908141
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H25N5O/c31-25(22-12-18-8-4-5-9-21(18)28-22)30-14-19-13-29(16-23-26-10-11-27-23)15-20(19)24(30)17-6-2-1-3-7-17/h1-12,19-20,24,28H,13-16H2,(H,26,27)/t19-,20-,24+/m0/s1
InChIKeyJJVQDKIGQBZRJH-MZLICYQSSA-N
XLogP3.84
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone with MolForge

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Related Compounds

(2S)-4-hydroxy-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151803
(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126527
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452
(3-aminoazetidin-1-yl)-(1H-indol-2-yl)methanone
CID 65244567
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 171907423
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
1-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)propan-2-one
CID 70390739
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1H-indol-2-yl)methanone
CID 72840619
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 62349587
1-(1H-indole-2-carbonyl)piperidine-2-carboxylic acid
CID 43187100
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone (CID 171908141) is [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone?
The InChIKey is JJVQDKIGQBZRJH-MZLICYQSSA-N. The full InChI is InChI=1S/C25H25N5O/c31-25(22-12-18-8-4-5-9-21(18)28-22)30-14-19-13-29(16-23-26-10-11-27-23)15-20(19)24(30)17-6-2-1-3-7-17/h1-12,19-20,24,28H,13-16H2,(H,26,27)/t19-,20-,24+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone?
[(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone has a molecular weight of 411.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(1H-imidazol-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 171908141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).