methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate

C21H19FN2O3 — CID 78512327

IUPACmethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c1-27-21(26)19(12-15-13-23-18-5-3-2-4-17(15)18)24-20(25)11-8-14-6-9-16(22)10-7-14/h2-11,13,19,23H,12H2,1H3,(H,24,25)
InChIKeyOCWNAMNTMSVTQR-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 78512327) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID78512327
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c1-27-21(26)19(12-15-13-23-18-5-3-2-4-17(15)18)24-20(25)11-8-14-6-9-16(22)10-7-14/h2-11,13,19,23H,12H2,1H3,(H,24,25)
InChIKeyOCWNAMNTMSVTQR-UHFFFAOYSA-N
XLogP3.22
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7097584
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 146146366
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate (CID 78512327) is methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is OCWNAMNTMSVTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-27-21(26)19(12-15-13-23-18-5-3-2-4-17(15)18)24-20(25)11-8-14-6-9-16(22)10-7-14/h2-11,13,19,23H,12H2,1H3,(H,24,25).
What are the key properties of methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 366.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 78512327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).