1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one

C14H14ClNO — CID 77040148

IUPAC1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
SMILESCCc1cccc2c(C=CC(=O)CCl)c[nH]c12
InChIInChI=1S/C14H14ClNO/c1-2-10-4-3-5-13-11(9-16-14(10)13)6-7-12(17)8-15/h3-7,9,16H,2,8H2,1H3
InChIKeyBZJFXKRQZYMVEC-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.55
Rot. Bonds4

About 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one

1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one (PubChem CID 77040148) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
PubChem CID77040148
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
SMILESCCc1cccc2c(C=CC(=O)CCl)c[nH]c12
InChIInChI=1S/C14H14ClNO/c1-2-10-4-3-5-13-11(9-16-14(10)13)6-7-12(17)8-15/h3-7,9,16H,2,8H2,1H3
InChIKeyBZJFXKRQZYMVEC-UHFFFAOYSA-N
XLogP3.55
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one (CID 77040148) is 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one is CCc1cccc2c(C=CC(=O)CCl)c[nH]c12.
What is the InChIKey of 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is BZJFXKRQZYMVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-2-10-4-3-5-13-11(9-16-14(10)13)6-7-12(17)8-15/h3-7,9,16H,2,8H2,1H3.
What are the key properties of 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one?
1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 247.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 77040148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).