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

C19H18N2O2 — CID 162352580

IUPACethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C19H18N2O2/c1-3-23-19(22)7-5-14-8-10-20-13-17(14)15-4-6-18-16(12-15)9-11-21(18)2/h4-13H,3H2,1-2H3/b7-5+
InChIKeyGICNNAJETGOHIQ-FNORWQNLSA-N
MW306.37 g/mol
LogP3.82
Rot. Bonds4

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

ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate (PubChem CID 162352580) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate
PubChem CID162352580
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Nameethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C19H18N2O2/c1-3-23-19(22)7-5-14-8-10-20-13-17(14)15-4-6-18-16(12-15)9-11-21(18)2/h4-13H,3H2,1-2H3/b7-5+
InChIKeyGICNNAJETGOHIQ-FNORWQNLSA-N
XLogP3.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate (CID 162352580) is ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1.
What is the InChIKey of ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate?
The InChIKey is GICNNAJETGOHIQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-3-23-19(22)7-5-14-8-10-20-13-17(14)15-4-6-18-16(12-15)9-11-21(18)2/h4-13H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate?
ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate has a molecular weight of 306.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 162352580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).