[(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

C23H25Cl2N3O — CID 171710459

IUPAC[(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
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C23H24ClN3O.ClH/c1-14-5-3-4-6-18(14)22-19-13-27(12-16(19)11-26(22)2)23(28)21-10-15-9-17(24)7-8-20(15)25-21;/h3-10,16,19,22,25H,11-13H2,1-2H3;1H/t16-,19+,22+;/m0./s1
InChIKeyHCDMUGKHTCFFSP-GWPNCTAKSA-N
MW430.38 g/mol
LogP4.93
Rot. Bonds2

About [(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

[(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 (PubChem CID 171710459) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 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]-(5-chloro-1H-indol-2-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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride
PubChem CID171710459
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name[(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
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C23H24ClN3O.ClH/c1-14-5-3-4-6-18(14)22-19-13-27(12-16(19)11-26(22)2)23(28)21-10-15-9-17(24)7-8-20(15)25-21;/h3-10,16,19,22,25H,11-13H2,1-2H3;1H/t16-,19+,22+;/m0./s1
InChIKeyHCDMUGKHTCFFSP-GWPNCTAKSA-N
XLogP4.93
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 58646827
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
[(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
[(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
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethylpyrazol-3-yl)methanone;hydrochloride
CID 171708572
(3R,3aS,6aS)-N-(3-chloro-4-methoxyphenyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 171710655
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208
(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918

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]-(5-chloro-1H-indol-2-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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride (CID 171710459) is [(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.
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]-(5-chloro-1H-indol-2-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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride?
The InChIKey is HCDMUGKHTCFFSP-GWPNCTAKSA-N. The full InChI is InChI=1S/C23H24ClN3O.ClH/c1-14-5-3-4-6-18(14)22-19-13-27(12-16(19)11-26(22)2)23(28)21-10-15-9-17(24)7-8-20(15)25-21;/h3-10,16,19,22,25H,11-13H2,1-2H3;1H/t16-,19+,22+;/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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride?
[(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 has a molecular weight of 430.38 g/mol, XLogP of 4.93, 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]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 171710459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).