ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate

C14H15NO3 — CID 24741227

IUPACethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(OC)ccc2[nH]1
InChIInChI=1S/C14H15NO3/c1-3-18-14(16)7-4-11-8-10-9-12(17-2)5-6-13(10)15-11/h4-9,15H,3H2,1-2H3/b7-4+
InChIKeyXNLPALUAZGRHPL-QPJJXVBHSA-N
MW245.28 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate

ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate (PubChem CID 24741227) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
PubChem CID24741227
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(OC)ccc2[nH]1
InChIInChI=1S/C14H15NO3/c1-3-18-14(16)7-4-11-8-10-9-12(17-2)5-6-13(10)15-11/h4-9,15H,3H2,1-2H3/b7-4+
InChIKeyXNLPALUAZGRHPL-QPJJXVBHSA-N
XLogP2.75
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.75
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-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
2-ethenyl-5-methoxy-1H-indole
CID 11844226
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate (CID 24741227) is ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2cc(OC)ccc2[nH]1.
What is the InChIKey of ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate?
The InChIKey is XNLPALUAZGRHPL-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14(16)7-4-11-8-10-9-12(17-2)5-6-13(10)15-11/h4-9,15H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate?
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate is sourced from PubChem (CID 24741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).