(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate

C21H19N2O5- — CID 7097584

IUPAC(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/p-1/b9-7+/t17-/m0/s1
InChIKeyHWNQLJZAUDPNGG-LKUPDRCFSA-M
MW379.39 g/mol
LogP1.37
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate

(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 7097584) has the molecular formula C21H19N2O5- and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID7097584
Molecular FormulaC21H19N2O5-
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/p-1/b9-7+/t17-/m0/s1
InChIKeyHWNQLJZAUDPNGG-LKUPDRCFSA-M
XLogP1.37
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 7097584) is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate is COc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is HWNQLJZAUDPNGG-LKUPDRCFSA-M. The full InChI is InChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/p-1/b9-7+/t17-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 379.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7097584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).