[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

C17H18N2O3 — CID 97246692

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CCCc2cn[nH]c21)C(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-11(16(20)12-6-3-2-4-7-12)22-17(21)14-9-5-8-13-10-18-19-15(13)14/h2-4,6-7,10-11,14H,5,8-9H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyPJAUDESNIWNYNB-FZMZJTMJSA-N
MW298.34 g/mol
LogP2.64
Rot. Bonds4

About [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (PubChem CID 97246692) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
PubChem CID97246692
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CCCc2cn[nH]c21)C(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-11(16(20)12-6-3-2-4-7-12)22-17(21)14-9-5-8-13-10-18-19-15(13)14/h2-4,6-7,10-11,14H,5,8-9H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyPJAUDESNIWNYNB-FZMZJTMJSA-N
XLogP2.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (CID 97246692) is [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is C[C@H](OC(=O)[C@H]1CCCc2cn[nH]c21)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The InChIKey is PJAUDESNIWNYNB-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11(16(20)12-6-3-2-4-7-12)22-17(21)14-9-5-8-13-10-18-19-15(13)14/h2-4,6-7,10-11,14H,5,8-9H2,1H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
[(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] (7S)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is sourced from PubChem (CID 97246692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).