5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid

C26H29N5O3S — CID 44592755

IUPAC5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid
SMILESCN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21N5.C7H8O3S/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,20H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;
InChIKeyZSZAAIMFYZCLFR-FAESNJTISA-N
MW491.62 g/mol
LogP3.86
Rot. Bonds3

About 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid

5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid (PubChem CID 44592755) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid
PubChem CID44592755
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid
SMILESCN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21N5.C7H8O3S/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,20H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;
InChIKeyZSZAAIMFYZCLFR-FAESNJTISA-N
XLogP3.86
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid?
The IUPAC name of 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid (CID 44592755) is 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid is CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid?
The InChIKey is ZSZAAIMFYZCLFR-FAESNJTISA-N. The full InChI is InChI=1S/C19H21N5.C7H8O3S/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,20H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;.
What are the key properties of 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid?
5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid has a molecular weight of 491.62 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-1H-indole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 44592755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).