(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid

C21H17F3N2O3 — CID 67130500

IUPAC(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid
SMILESO=C(C=Cc1ccccc1C(F)(F)F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)16-7-3-1-5-13(16)9-10-19(27)26-18(20(28)29)11-14-12-25-17-8-4-2-6-15(14)17/h1-10,12,18,25H,11H2,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyWVPMFCPQPAXBMH-SFHVURJKSA-N
MW402.37 g/mol
LogP4.01
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid (PubChem CID 67130500) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid
PubChem CID67130500
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid
SMILESO=C(C=Cc1ccccc1C(F)(F)F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)16-7-3-1-5-13(16)9-10-19(27)26-18(20(28)29)11-14-12-25-17-8-4-2-6-15(14)17/h1-10,12,18,25H,11H2,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyWVPMFCPQPAXBMH-SFHVURJKSA-N
XLogP4.01
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 169449556
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid (CID 67130500) is (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid is O=C(C=Cc1ccccc1C(F)(F)F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid?
The InChIKey is WVPMFCPQPAXBMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)16-7-3-1-5-13(16)9-10-19(27)26-18(20(28)29)11-14-12-25-17-8-4-2-6-15(14)17/h1-10,12,18,25H,11H2,(H,26,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid has a molecular weight of 402.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 67130500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).