(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one

C17H12ClNO — CID 138966076

IUPAC(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1[nH]c2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H12ClNO/c18-17-13-8-4-5-9-14(13)19-15(17)10-11-16(20)12-6-2-1-3-7-12/h1-11,19H/b11-10+
InChIKeyZAIOAQFTCKSEIO-ZHACJKMWSA-N
MW281.74 g/mol
LogP4.72
Rot. Bonds3

About (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one

(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one (PubChem CID 138966076) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one
PubChem CID138966076
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1[nH]c2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H12ClNO/c18-17-13-8-4-5-9-14(13)19-15(17)10-11-16(20)12-6-2-1-3-7-12/h1-11,19H/b11-10+
InChIKeyZAIOAQFTCKSEIO-ZHACJKMWSA-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

(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-chloro-2-(2-phenylethenyl)-1H-quinolin-4-one
CID 91989561
benzoic acid;9H-carbazole
CID 162147282
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
phenyl-[2-[(E)-2-phenylethenyl]-1H-indol-3-yl]methanone
CID 10314121
3-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134093690
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
9H-carbazole;carbonic acid
CID 67577328
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101
(E)-6-(3-methyl-1H-indol-2-yl)-1-phenylhex-2-en-1-one
CID 102259395

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one (CID 138966076) is (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1[nH]c2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one?
The InChIKey is ZAIOAQFTCKSEIO-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-17-13-8-4-5-9-14(13)19-15(17)10-11-16(20)12-6-2-1-3-7-12/h1-11,19H/b11-10+.
What are the key properties of (E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one?
(E)-3-(3-chloro-1H-indol-2-yl)-1-phenylprop-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-chloro-1H-indol-2-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 138966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).