1-(1-butyl-7-chloroindol-3-yl)ethanone

C14H16ClNO — CID 117098510

IUPAC1-(1-butyl-7-chloroindol-3-yl)ethanone
SMILESCCCCn1cc(C(C)=O)c2cccc(Cl)c21
InChIInChI=1S/C14H16ClNO/c1-3-4-8-16-9-12(10(2)17)11-6-5-7-13(15)14(11)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQFEZXKSMTSHZSV-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.30
Rot. Bonds4

About 1-(1-butyl-7-chloroindol-3-yl)ethanone

1-(1-butyl-7-chloroindol-3-yl)ethanone (PubChem CID 117098510) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-(1-butyl-7-chloroindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-butyl-7-chloroindol-3-yl)ethanone
PubChem CID117098510
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-(1-butyl-7-chloroindol-3-yl)ethanone
SMILESCCCCn1cc(C(C)=O)c2cccc(Cl)c21
InChIInChI=1S/C14H16ClNO/c1-3-4-8-16-9-12(10(2)17)11-6-5-7-13(15)14(11)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQFEZXKSMTSHZSV-UHFFFAOYSA-N
XLogP4.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-7-chloroindol-3-yl)ethanone?
The IUPAC name of 1-(1-butyl-7-chloroindol-3-yl)ethanone (CID 117098510) is 1-(1-butyl-7-chloroindol-3-yl)ethanone.
What is the SMILES notation for 1-(1-butyl-7-chloroindol-3-yl)ethanone?
The canonical SMILES for 1-(1-butyl-7-chloroindol-3-yl)ethanone is CCCCn1cc(C(C)=O)c2cccc(Cl)c21.
What is the InChIKey of 1-(1-butyl-7-chloroindol-3-yl)ethanone?
The InChIKey is QFEZXKSMTSHZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-3-4-8-16-9-12(10(2)17)11-6-5-7-13(15)14(11)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-(1-butyl-7-chloroindol-3-yl)ethanone?
1-(1-butyl-7-chloroindol-3-yl)ethanone has a molecular weight of 249.74 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-7-chloroindol-3-yl)ethanone is sourced from PubChem (CID 117098510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).