7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate

C16H23NO6 — CID 159515274

IUPAC7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate
SMILESCC[C@H](O)c1ccc(O)c2c1CC(=O)N2.COC(=O)C(C)(C)O
InChIInChI=1S/C11H13NO3.C5H10O3/c1-2-8(13)6-3-4-9(14)11-7(6)5-10(15)12-11;1-5(2,7)4(6)8-3/h3-4,8,13-14H,2,5H2,1H3,(H,12,15);7H,1-3H3/t8-;/m0./s1
InChIKeyMBCOPZWYQOKVPQ-QRPNPIFTSA-N
MW325.36 g/mol
LogP1.26
Rot. Bonds3

About 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate

7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate (PubChem CID 159515274) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate
PubChem CID159515274
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate
SMILESCC[C@H](O)c1ccc(O)c2c1CC(=O)N2.COC(=O)C(C)(C)O
InChIInChI=1S/C11H13NO3.C5H10O3/c1-2-8(13)6-3-4-9(14)11-7(6)5-10(15)12-11;1-5(2,7)4(6)8-3/h3-4,8,13-14H,2,5H2,1H3,(H,12,15);7H,1-3H3/t8-;/m0./s1
InChIKeyMBCOPZWYQOKVPQ-QRPNPIFTSA-N
XLogP1.26
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate (CID 159515274) is 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate is CC[C@H](O)c1ccc(O)c2c1CC(=O)N2.COC(=O)C(C)(C)O.
What is the InChIKey of 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate?
The InChIKey is MBCOPZWYQOKVPQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13NO3.C5H10O3/c1-2-8(13)6-3-4-9(14)11-7(6)5-10(15)12-11;1-5(2,7)4(6)8-3/h3-4,8,13-14H,2,5H2,1H3,(H,12,15);7H,1-3H3/t8-;/m0./s1.
What are the key properties of 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate?
7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate has a molecular weight of 325.36 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(1S)-1-hydroxypropyl]-1,3-dihydroindol-2-one;methyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 159515274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).