(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one

C21H21N3O2 — CID 164620995

IUPAC(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCn1ccc2cc(-c3cnccc3/C=C/C(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H21N3O2/c1-23-9-7-18-14-17(2-4-20(18)23)19-15-22-8-6-16(19)3-5-21(25)24-10-12-26-13-11-24/h2-9,14-15H,10-13H2,1H3/b5-3+
InChIKeySELNXMLHVWNBJQ-HWKANZROSA-N
MW347.42 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 164620995) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID164620995
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCn1ccc2cc(-c3cnccc3/C=C/C(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H21N3O2/c1-23-9-7-18-14-17(2-4-20(18)23)19-15-22-8-6-16(19)3-5-21(25)24-10-12-26-13-11-24/h2-9,14-15H,10-13H2,1H3/b5-3+
InChIKeySELNXMLHVWNBJQ-HWKANZROSA-N
XLogP3.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.11
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 (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one (CID 164620995) is (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one is Cn1ccc2cc(-c3cnccc3/C=C/C(=O)N3CCOCC3)ccc21.
What is the InChIKey of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is SELNXMLHVWNBJQ-HWKANZROSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-9-7-18-14-17(2-4-20(18)23)19-15-22-8-6-16(19)3-5-21(25)24-10-12-26-13-11-24/h2-9,14-15H,10-13H2,1H3/b5-3+.
What are the key properties of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 164620995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).