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

C17H12ClNO — CID 15122798

IUPAC(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12ClNO/c18-13-5-3-4-12(10-13)8-9-17(20)15-11-19-16-7-2-1-6-14(15)16/h1-11,19H/b9-8+
InChIKeyNIYMMFNZVYXPJU-CMDGGOBGSA-N
MW281.74 g/mol
LogP4.72
Rot. Bonds3

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

(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 15122798) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID15122798
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12ClNO/c18-13-5-3-4-12(10-13)8-9-17(20)15-11-19-16-7-2-1-6-14(15)16/h1-11,19H/b9-8+
InChIKeyNIYMMFNZVYXPJU-CMDGGOBGSA-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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Related Compounds

(E)-3-(4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 11357505
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78874026
(E)-1-(1H-indol-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 15122795
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78873903
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(E)-1-(1H-indol-3-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78874032
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one (CID 15122798) is (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is NIYMMFNZVYXPJU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-13-5-3-4-12(10-13)8-9-17(20)15-11-19-16-7-2-1-6-14(15)16/h1-11,19H/b9-8+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(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)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 15122798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).