ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate

C18H16N2O2 — CID 162352586

IUPACethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)6-4-13-7-9-19-12-16(13)14-3-5-17-15(11-14)8-10-20-17/h3-12,20H,2H2,1H3/b6-4+
InChIKeyYYRZJQJCNDIBTI-GQCTYLIASA-N
MW292.34 g/mol
LogP3.81
Rot. Bonds4

About ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate

ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate (PubChem CID 162352586) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate
PubChem CID162352586
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)6-4-13-7-9-19-12-16(13)14-3-5-17-15(11-14)8-10-20-17/h3-12,20H,2H2,1H3/b6-4+
InChIKeyYYRZJQJCNDIBTI-GQCTYLIASA-N
XLogP3.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.81
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

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2-Propenoic acid, 3-(1H-indol-3-yl)-
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5-[4-(Pyridin-4-ylmethyl)phenyl]-1H-indole
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US10660877, Example 31
CID 134329288
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
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CID 60196335

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate (CID 162352586) is ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate?
The InChIKey is YYRZJQJCNDIBTI-GQCTYLIASA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-22-18(21)6-4-13-7-9-19-12-16(13)14-3-5-17-15(11-14)8-10-20-17/h3-12,20H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate?
ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(1H-indol-5-yl)-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 162352586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).