methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C22H20FN3O3 — CID 101150536

IUPACmethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C22H20FN3O3/c1-14-7-9-16(10-8-14)22(23,13-24)21(28)26-19(20(27)29-2)11-15-12-25-18-6-4-3-5-17(15)18/h3-10,12,19,25H,11H2,1-2H3,(H,26,28)/t19-,22?/m0/s1
InChIKeyRIRAYGFYVUADCC-YDNXMHBPSA-N
MW393.42 g/mol
LogP3.07
Rot. Bonds6

About methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 101150536) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID101150536
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Namemethyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(C#N)c1ccc(C)cc1
InChIInChI=1S/C22H20FN3O3/c1-14-7-9-16(10-8-14)22(23,13-24)21(28)26-19(20(27)29-2)11-15-12-25-18-6-4-3-5-17(15)18/h3-10,12,19,25H,11H2,1-2H3,(H,26,28)/t19-,22?/m0/s1
InChIKeyRIRAYGFYVUADCC-YDNXMHBPSA-N
XLogP3.07
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 101150536) is methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(C#N)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RIRAYGFYVUADCC-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14-7-9-16(10-8-14)22(23,13-24)21(28)26-19(20(27)29-2)11-15-12-25-18-6-4-3-5-17(15)18/h3-10,12,19,25H,11H2,1-2H3,(H,26,28)/t19-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 393.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 101150536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).