(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one

C17H12ClNO — CID 56683807

IUPAC(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1ccc2cc(Cl)ccc21
InChIInChI=1S/C17H12ClNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+
InChIKeyNFMCXBRICNTNAQ-RMKNXTFCSA-N
MW281.74 g/mol
LogP4.65
Rot. Bonds2

About (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 56683807) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID56683807
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1ccc2cc(Cl)ccc21
InChIInChI=1S/C17H12ClNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+
InChIKeyNFMCXBRICNTNAQ-RMKNXTFCSA-N
XLogP4.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.65
H-Bond Donors ≤ 50
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-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one (CID 56683807) is (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)n1ccc2cc(Cl)ccc21.
What is the InChIKey of (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is NFMCXBRICNTNAQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+.
What are the key properties of (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 281.74 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloroindol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 56683807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).