(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H14ClNO2 — CID 56683799

IUPAC(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H14ClNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+
InChIKeyULRMOMZFLXSGOV-RUDMXATFSA-N
MW311.77 g/mol
LogP4.66
Rot. Bonds3

About (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 56683799) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID56683799
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H14ClNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+
InChIKeyULRMOMZFLXSGOV-RUDMXATFSA-N
XLogP4.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 56680479
(E)-1-(5-methylindol-1-yl)-3-phenylprop-2-en-1-one
CID 56677168
5-methoxyindole-1-carboxylic acid
CID 68566461
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
2-(5-chloroindol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 63878855
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 56683799) is (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)n2ccc3cc(Cl)ccc32)cc1.
What is the InChIKey of (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ULRMOMZFLXSGOV-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+.
What are the key properties of (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 311.77 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 56683799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).