methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate

C20H18FNO3 — CID 138980177

IUPACmethyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H18FNO3/c1-13(18(23)25-3)17(14-9-5-4-6-10-14)20(21)15-11-7-8-12-16(15)22(2)19(20)24/h4-12,17H,1H2,2-3H3/t17-,20-/m0/s1
InChIKeyICTKSHNUNUPSBS-PXNSSMCTSA-N
MW339.37 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate

methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate (PubChem CID 138980177) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
PubChem CID138980177
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H18FNO3/c1-13(18(23)25-3)17(14-9-5-4-6-10-14)20(21)15-11-7-8-12-16(15)22(2)19(20)24/h4-12,17H,1H2,2-3H3/t17-,20-/m0/s1
InChIKeyICTKSHNUNUPSBS-PXNSSMCTSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
ethyl (Z)-3-amino-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)-4-oxo-4-phenylbut-2-enoate
CID 145982681
methyl (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
CID 12301658
Ethyl (2E)-2-[1,2-dihydro-2-oxo-1-(phenylmethyl)-3H-indol-3-ylidene]acetate
CID 6476997
dimethyl (1R,9S,16S)-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
CID 162948062
ethyl (2E)-2-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)acetate
CID 58101340
ethyl (2E)-2-(1-benzyl-7-fluoro-2-oxoindol-3-ylidene)acetate
CID 58101346
ethyl (2E)-2-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)acetate
CID 58101415
3-[3-(2-Carboxyethyl)-1-methyl-2-oxo-indolin-3-yl]propanoic acid
CID 11507570
3-[3-(2-Carboxyethyl)-1-ethyl-2-oxo-indolin-3-yl]propanoic acid
CID 11630877
3-(1-benzoyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 3648869
methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57407613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate (CID 138980177) is methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(F)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is ICTKSHNUNUPSBS-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-13(18(23)25-3)17(14-9-5-4-6-10-14)20(21)15-11-7-8-12-16(15)22(2)19(20)24/h4-12,17H,1H2,2-3H3/t17-,20-/m0/s1.
What are the key properties of methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 339.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(3R)-3-fluoro-1-methyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 138980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).