(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one

C21H21NO2 — CID 45141741

IUPAC(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one
SMILESCCOc1ccc(-c2[nH]c3ccccc3c2/C=C/C(=O)CC)cc1
InChIInChI=1S/C21H21NO2/c1-3-16(23)11-14-19-18-7-5-6-8-20(18)22-21(19)15-9-12-17(13-10-15)24-4-2/h5-14,22H,3-4H2,1-2H3/b14-11+
InChIKeyHBQKGEKKMQNJPZ-SDNWHVSQSA-N
MW319.40 g/mol
LogP5.23
Rot. Bonds6

About (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one

(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one (PubChem CID 45141741) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one
PubChem CID45141741
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one
SMILESCCOc1ccc(-c2[nH]c3ccccc3c2/C=C/C(=O)CC)cc1
InChIInChI=1S/C21H21NO2/c1-3-16(23)11-14-19-18-7-5-6-8-20(18)22-21(19)15-9-12-17(13-10-15)24-4-2/h5-14,22H,3-4H2,1-2H3/b14-11+
InChIKeyHBQKGEKKMQNJPZ-SDNWHVSQSA-N
XLogP5.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one (CID 45141741) is (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one is CCOc1ccc(-c2[nH]c3ccccc3c2/C=C/C(=O)CC)cc1.
What is the InChIKey of (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one?
The InChIKey is HBQKGEKKMQNJPZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-16(23)11-14-19-18-7-5-6-8-20(18)22-21(19)15-9-12-17(13-10-15)24-4-2/h5-14,22H,3-4H2,1-2H3/b14-11+.
What are the key properties of (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one?
(E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one has a molecular weight of 319.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]pent-1-en-3-one is sourced from PubChem (CID 45141741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).