[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride

C25H30ClN3O — CID 171709329

IUPAC[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C25H29N3O.ClH/c1-15-7-5-6-8-20(15)24-22-14-28(13-19(22)12-27(24)4)25(29)18-9-10-23-21(11-18)16(2)17(3)26-23;/h5-11,19,22,24,26H,12-14H2,1-4H3;1H/t19-,22+,24+;/m0./s1
InChIKeyCOAFRHXVZXCEJQ-OBSCXFHASA-N
MW423.99 g/mol
LogP4.89
Rot. Bonds2

About [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride (PubChem CID 171709329) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
PubChem CID171709329
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C25H29N3O.ClH/c1-15-7-5-6-8-20(15)24-22-14-28(13-19(22)12-27(24)4)25(29)18-9-10-23-21(11-18)16(2)17(3)26-23;/h5-11,19,22,24,26H,12-14H2,1-4H3;1H/t19-,22+,24+;/m0./s1
InChIKeyCOAFRHXVZXCEJQ-OBSCXFHASA-N
XLogP4.89
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
CID 171710007
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride
CID 171710459
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 110126454
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 171322541
3-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,6-dimethylpyridin-2-one;hydrochloride
CID 171710221
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
CID 171325467
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanone;hydrochloride
CID 171707593
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 171712216
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone;hydrochloride
CID 171711985
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride (CID 171709329) is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2CN1C.Cl.
What is the InChIKey of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride?
The InChIKey is COAFRHXVZXCEJQ-OBSCXFHASA-N. The full InChI is InChI=1S/C25H29N3O.ClH/c1-15-7-5-6-8-20(15)24-22-14-28(13-19(22)12-27(24)4)25(29)18-9-10-23-21(11-18)16(2)17(3)26-23;/h5-11,19,22,24,26H,12-14H2,1-4H3;1H/t19-,22+,24+;/m0./s1.
What are the key properties of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride?
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 171709329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).