[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C21H19NO3 — CID 16540889

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO3/c1-14-20(17-10-6-7-11-18(17)22-14)21(24)15(2)25-19(23)13-12-16-8-4-3-5-9-16/h3-13,15,22H,1-2H3/b13-12+
InChIKeyQSCNOLQRJLSLGY-OUKQBFOZSA-N
MW333.39 g/mol
LogP4.30
Rot. Bonds5

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 16540889) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID16540889
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO3/c1-14-20(17-10-6-7-11-18(17)22-14)21(24)15(2)25-19(23)13-12-16-8-4-3-5-9-16/h3-13,15,22H,1-2H3/b13-12+
InChIKeyQSCNOLQRJLSLGY-OUKQBFOZSA-N
XLogP4.30
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623573
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868816
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724714
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253595
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736415
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
cis-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921076
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019458
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 16540889) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is QSCNOLQRJLSLGY-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-20(17-10-6-7-11-18(17)22-14)21(24)15(2)25-19(23)13-12-16-8-4-3-5-9-16/h3-13,15,22H,1-2H3/b13-12+.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 16540889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).