ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate

C22H21NO3 — CID 163671540

IUPACethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c(-c2ccccc2)n(C)c2ccccc12)C(C)=O
InChIInChI=1S/C22H21NO3/c1-4-26-22(25)18(15(2)24)14-19-17-12-8-9-13-20(17)23(3)21(19)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3/b18-14+
InChIKeyJCZPGTYRXRVCHO-NBVRZTHBSA-N
MW347.41 g/mol
LogP4.38
Rot. Bonds5

About ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate (PubChem CID 163671540) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
PubChem CID163671540
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c(-c2ccccc2)n(C)c2ccccc12)C(C)=O
InChIInChI=1S/C22H21NO3/c1-4-26-22(25)18(15(2)24)14-19-17-12-8-9-13-20(17)23(3)21(19)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3/b18-14+
InChIKeyJCZPGTYRXRVCHO-NBVRZTHBSA-N
XLogP4.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113
2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate
CID 140795114
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
CID 174971143
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 68710102
2-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]guanidine
CID 22314271
ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate
CID 54607475
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
CID 22167912

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate (CID 163671540) is ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1c(-c2ccccc2)n(C)c2ccccc12)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate?
The InChIKey is JCZPGTYRXRVCHO-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H21NO3/c1-4-26-22(25)18(15(2)24)14-19-17-12-8-9-13-20(17)23(3)21(19)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3/b18-14+.
What are the key properties of ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate has a molecular weight of 347.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 163671540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).