methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate

C18H16O3 — CID 10858880

IUPACmethyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate
SMILESCOC(=O)C1C(=O)[C@@](C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H16O3/c1-18(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(16(18)19)17(20)21-2/h3-11,15H,1-2H3/t15?,18-/m0/s1
InChIKeyKTDUPTNKZXMAQY-PKHIMPSTSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds2

About methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate

methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate (PubChem CID 10858880) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate
PubChem CID10858880
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate
SMILESCOC(=O)C1C(=O)[C@@](C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H16O3/c1-18(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(16(18)19)17(20)21-2/h3-11,15H,1-2H3/t15?,18-/m0/s1
InChIKeyKTDUPTNKZXMAQY-PKHIMPSTSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate (CID 10858880) is methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate is COC(=O)C1C(=O)[C@@](C)(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate?
The InChIKey is KTDUPTNKZXMAQY-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H16O3/c1-18(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(16(18)19)17(20)21-2/h3-11,15H,1-2H3/t15?,18-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate?
methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate is sourced from PubChem (CID 10858880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).