ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate

C15H17NO2 — CID 80546121

IUPACethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(C)cc2ccccc21
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)9-6-10-16-12(2)11-13-7-4-5-8-14(13)16/h4-9,11H,3,10H2,1-2H3/b9-6+
InChIKeyZDXSELVXSVTMJO-RMKNXTFCSA-N
MW243.31 g/mol
LogP3.07
Rot. Bonds4

About ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate

ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate (PubChem CID 80546121) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
PubChem CID80546121
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl (E)-4-(2-methylindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(C)cc2ccccc21
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)9-6-10-16-12(2)11-13-7-4-5-8-14(13)16/h4-9,11H,3,10H2,1-2H3/b9-6+
InChIKeyZDXSELVXSVTMJO-RMKNXTFCSA-N
XLogP3.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-enyl-2-methylindole
CID 77019089
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
CID 80546059
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 4-[2-(2-methylindol-1-yl)acetyl]piperazine-1-carboxylate
CID 36841011
ethyl (E)-4-[3-[(Z)-2-hydroxy-2-phenylethenyl]-2-oxoquinoxalin-1-yl]but-2-enoate
CID 162414451
3-methyl-1-(2-methylindol-1-yl)butan-2-one
CID 12795650
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
sodium 2-(2-methylindol-1-yl)acetate
CID 18735252
ethyl (E)-4-(4-fluoroindol-1-yl)but-2-enoate
CID 82792156
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
ethyl (E)-3-indazol-1-ylprop-2-enoate
CID 56957510

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate (CID 80546121) is ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1c(C)cc2ccccc21.
What is the InChIKey of ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate?
The InChIKey is ZDXSELVXSVTMJO-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-18-15(17)9-6-10-16-12(2)11-13-7-4-5-8-14(13)16/h4-9,11H,3,10H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate?
ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-methylindol-1-yl)but-2-enoate is sourced from PubChem (CID 80546121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).