(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid

C21H19FN2O3 — CID 67130639

IUPAC(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C(=O)C=Cc1ccccc1F)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H19FN2O3/c1-24(20(25)11-10-14-6-2-4-8-17(14)22)19(21(26)27)12-15-13-23-18-9-5-3-7-16(15)18/h2-11,13,19,23H,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyZCXSYTXZXMRDQV-IBGZPJMESA-N
MW366.39 g/mol
LogP3.47
Rot. Bonds6

About (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67130639) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID67130639
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C(=O)C=Cc1ccccc1F)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H19FN2O3/c1-24(20(25)11-10-14-6-2-4-8-17(14)22)19(21(26)27)12-15-13-23-18-9-5-3-7-16(15)18/h2-11,13,19,23H,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyZCXSYTXZXMRDQV-IBGZPJMESA-N
XLogP3.47
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 126508886
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155269443
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
[(2S)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10516015
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 67130639) is (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid is CN(C(=O)C=Cc1ccccc1F)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ZCXSYTXZXMRDQV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-24(20(25)11-10-14-6-2-4-8-17(14)22)19(21(26)27)12-15-13-23-18-9-5-3-7-16(15)18/h2-11,13,19,23H,12H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 366.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67130639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).