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

C16H13NO3 — CID 102475842

IUPACphenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C16H13NO3/c1-16(15(19)20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14(16)18/h2-10H,1H3,(H,17,18)/t16-/m0/s1
InChIKeyOYCIUQSLTBJOQS-INIZCTEOSA-N
MW267.28 g/mol
LogP2.50
Rot. Bonds2

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

phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate (PubChem CID 102475842) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Namephenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
PubChem CID102475842
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namephenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C16H13NO3/c1-16(15(19)20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14(16)18/h2-10H,1H3,(H,17,18)/t16-/m0/s1
InChIKeyOYCIUQSLTBJOQS-INIZCTEOSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 122220537
phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
CID 101389680
1-(9-methyl-10H-acridin-9-yl)ethanone
CID 162143762
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate
CID 170900337
(3S)-3-methyl-3-phenyl-1H-indol-2-one
CID 102419408
3,3-dimethoxy-1H-indol-2-one;ethane
CID 54484011
diphenyl oxalate;ethane
CID 162013592
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
(2-oxo-3-phenyl-1H-indol-3-yl) acetate
CID 132917487
3-phenoxy-3-phenyl-1H-indol-2-one
CID 86077278

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate (CID 102475842) is phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate is C[C@@]1(C(=O)Oc2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The InChIKey is OYCIUQSLTBJOQS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13NO3/c1-16(15(19)20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14(16)18/h2-10H,1H3,(H,17,18)/t16-/m0/s1.
What are the key properties of phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate?
phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 102475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).