(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

C17H12ClNO — CID 5348747

IUPAC(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO/c18-14-8-5-12(6-9-14)17(20)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-11,19H/b10-7+
InChIKeyZAMCAJQNUOUXJH-JXMROGBWSA-N
MW281.74 g/mol
LogP4.72
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 5348747) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID5348747
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO/c18-14-8-5-12(6-9-14)17(20)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-11,19H/b10-7+
InChIKeyZAMCAJQNUOUXJH-JXMROGBWSA-N
XLogP4.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one (CID 5348747) is (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is ZAMCAJQNUOUXJH-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-14-8-5-12(6-9-14)17(20)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-11,19H/b10-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 281.74 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 5348747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).