ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate

C16H17NO3 — CID 170857381

IUPACethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(C(=O)C=C(C)C)c2c1
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)11-5-6-14-12(8-11)13(9-17-14)15(18)7-10(2)3/h5-9,17H,4H2,1-3H3
InChIKeySSROJTJAKVDBQE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.49
Rot. Bonds4

About ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate

ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate (PubChem CID 170857381) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
PubChem CID170857381
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(C(=O)C=C(C)C)c2c1
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)11-5-6-14-12(8-11)13(9-17-14)15(18)7-10(2)3/h5-9,17H,4H2,1-3H3
InChIKeySSROJTJAKVDBQE-UHFFFAOYSA-N
XLogP3.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.49
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

ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
ethyl 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
ethyl 3-methylsulfinyl-1H-indole-5-carboxylate
CID 70624739
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
ethyl 4-[(5-methoxy-1H-indole-3-carbonyl)amino]benzoate
CID 113206116
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170796928
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
CID 86802777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate?
The IUPAC name of ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate (CID 170857381) is ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]cc(C(=O)C=C(C)C)c2c1.
What is the InChIKey of ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate?
The InChIKey is SSROJTJAKVDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-16(19)11-5-6-14-12(8-11)13(9-17-14)15(18)7-10(2)3/h5-9,17H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate?
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 170857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).