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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Related Compounds

1-[1-[3-(dimethylamino)propyl]-7-fluoroindol-3-yl]ethanone
CID 117098778
4-(3-acetyl-7-methylindol-1-yl)butanoic acid
CID 117098575
1-[7-chloro-1-[3-[3-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
CID 58967867
1-[1-[3-(4-chloro-3-methylphenoxy)propyl]-7-ethylindol-3-yl]ethanone
CID 21380867
4-(3-acetyl-7-fluoroindol-1-yl)butanamide
CID 117098786
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
CID 58968120
1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
CID 161294384
1-[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]ethanone
CID 21380859
ethyl 3-(3-acetyl-7-methylindol-1-yl)propanoate
CID 117098558
1-[1-[2-(dimethylamino)ethyl]-7-methoxyindol-3-yl]ethanone
CID 117098685
1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone
CID 58968460
(8-chloronaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 71463154

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).