1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one

C13H12ClNO2 — CID 77040377

IUPAC1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
SMILESCOc1ccc2[nH]cc(C=CC(=O)CCl)c2c1
InChIInChI=1S/C13H12ClNO2/c1-17-11-4-5-13-12(6-11)9(8-15-13)2-3-10(16)7-14/h2-6,8,15H,7H2,1H3
InChIKeyJJWKMYGWDXZWHC-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.00
Rot. Bonds4

About 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one

1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one (PubChem CID 77040377) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
PubChem CID77040377
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
SMILESCOc1ccc2[nH]cc(C=CC(=O)CCl)c2c1
InChIInChI=1S/C13H12ClNO2/c1-17-11-4-5-13-12(6-11)9(8-15-13)2-3-10(16)7-14/h2-6,8,15H,7H2,1H3
InChIKeyJJWKMYGWDXZWHC-UHFFFAOYSA-N
XLogP3.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one
CID 80643882
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
(E)-N-cyclopentyl-3-(5-methoxy-1H-indol-3-yl)prop-2-enamide
CID 71468192
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
CID 77040148
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 163644683
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one (CID 77040377) is 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one is COc1ccc2[nH]cc(C=CC(=O)CCl)c2c1.
What is the InChIKey of 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is JJWKMYGWDXZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-17-11-4-5-13-12(6-11)9(8-15-13)2-3-10(16)7-14/h2-6,8,15H,7H2,1H3.
What are the key properties of 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one?
1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 249.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 77040377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).