methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate

C28H26N2O4 — CID 86655459

IUPACmethyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C=Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H26N2O4/c1-30-19-21(24-10-6-7-11-26(24)30)18-25(28(32)33-2)29-27(31)17-14-20-12-15-23(16-13-20)34-22-8-4-3-5-9-22/h3-17,19,25H,18H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyYTBQLHRIGMQMLY-VWLOTQADSA-N
MW454.53 g/mol
LogP4.88
Rot. Bonds8

About methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate

methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 86655459) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID86655459
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namemethyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C=Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H26N2O4/c1-30-19-21(24-10-6-7-11-26(24)30)18-25(28(32)33-2)29-27(31)17-14-20-12-15-23(16-13-20)34-22-8-4-3-5-9-22/h3-17,19,25H,18H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyYTBQLHRIGMQMLY-VWLOTQADSA-N
XLogP4.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 67130625
dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
CID 10091361
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate (CID 86655459) is methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate is COC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)C=Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is YTBQLHRIGMQMLY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-30-19-21(24-10-6-7-11-26(24)30)18-25(28(32)33-2)29-27(31)17-14-20-12-15-23(16-13-20)34-22-8-4-3-5-9-22/h3-17,19,25H,18H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate?
methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 454.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 86655459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).