1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one

C26H28N4O2 — CID 155484158

IUPAC1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(C(=O)C(O)C(C)C)C2
InChIInChI=1S/C26H28N4O2/c1-15(2)25(31)26(32)29-13-20-22(14-29)28-30(23-16(3)6-5-7-17(23)4)24(20)19-8-9-21-18(12-19)10-11-27-21/h5-12,15,25,27,31H,13-14H2,1-4H3
InChIKeyQBQLUHFLJYFTKV-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.50
Rot. Bonds4

About 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one

1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one (PubChem CID 155484158) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one
PubChem CID155484158
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(C(=O)C(O)C(C)C)C2
InChIInChI=1S/C26H28N4O2/c1-15(2)25(31)26(32)29-13-20-22(14-29)28-30(23-16(3)6-5-7-17(23)4)24(20)19-8-9-21-18(12-19)10-11-27-21/h5-12,15,25,27,31H,13-14H2,1-4H3
InChIKeyQBQLUHFLJYFTKV-UHFFFAOYSA-N
XLogP4.50
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one (CID 155484158) is 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one is Cc1cccc(C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(C(=O)C(O)C(C)C)C2.
What is the InChIKey of 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one?
The InChIKey is QBQLUHFLJYFTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-15(2)25(31)26(32)29-13-20-22(14-29)28-30(23-16(3)6-5-7-17(23)4)24(20)19-8-9-21-18(12-19)10-11-27-21/h5-12,15,25,27,31H,13-14H2,1-4H3.
What are the key properties of 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one?
1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one has a molecular weight of 428.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 155484158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).