2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one

C23H25N3O2 — CID 163382146

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21
InChIInChI=1S/C23H25N3O2/c1-23(2,28)21(14-7-8-14)26-13-16-5-4-6-18(20(16)22(26)27)15-9-10-19-17(11-15)12-24-25(19)3/h4-6,9-12,14,21,28H,7-8,13H2,1-3H3/t21-/m1/s1
InChIKeyJMGDZORRJGKFIQ-OAQYLSRUSA-N
MW375.47 g/mol
LogP3.75
Rot. Bonds4

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one (PubChem CID 163382146) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one
PubChem CID163382146
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21
InChIInChI=1S/C23H25N3O2/c1-23(2,28)21(14-7-8-14)26-13-16-5-4-6-18(20(16)22(26)27)15-9-10-19-17(11-15)12-24-25(19)3/h4-6,9-12,14,21,28H,7-8,13H2,1-3H3/t21-/m1/s1
InChIKeyJMGDZORRJGKFIQ-OAQYLSRUSA-N
XLogP3.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one (CID 163382146) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one is Cn1ncc2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one?
The InChIKey is JMGDZORRJGKFIQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-23(2,28)21(14-7-8-14)26-13-16-5-4-6-18(20(16)22(26)27)15-9-10-19-17(11-15)12-24-25(19)3/h4-6,9-12,14,21,28H,7-8,13H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163382146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).