6-bromo-1-(1-butylindol-3-yl)hexan-1-one

C18H24BrNO — CID 54167344

IUPAC6-bromo-1-(1-butylindol-3-yl)hexan-1-one
SMILESCCCCn1cc(C(=O)CCCCCBr)c2ccccc21
InChIInChI=1S/C18H24BrNO/c1-2-3-13-20-14-16(15-9-6-7-10-17(15)20)18(21)11-5-4-8-12-19/h6-7,9-10,14H,2-5,8,11-13H2,1H3
InChIKeyOSOSWDMBWHPSIO-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.58
Rot. Bonds9

About 6-bromo-1-(1-butylindol-3-yl)hexan-1-one

6-bromo-1-(1-butylindol-3-yl)hexan-1-one (PubChem CID 54167344) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-bromo-1-(1-butylindol-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(1-butylindol-3-yl)hexan-1-one
PubChem CID54167344
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name6-bromo-1-(1-butylindol-3-yl)hexan-1-one
SMILESCCCCn1cc(C(=O)CCCCCBr)c2ccccc21
InChIInChI=1S/C18H24BrNO/c1-2-3-13-20-14-16(15-9-6-7-10-17(15)20)18(21)11-5-4-8-12-19/h6-7,9-10,14H,2-5,8,11-13H2,1H3
InChIKeyOSOSWDMBWHPSIO-UHFFFAOYSA-N
XLogP5.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one
CID 54439030
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
(1-butylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857137
(1-decylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857208
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1-butylindol-3-yl)hexan-1-one?
The IUPAC name of 6-bromo-1-(1-butylindol-3-yl)hexan-1-one (CID 54167344) is 6-bromo-1-(1-butylindol-3-yl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(1-butylindol-3-yl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(1-butylindol-3-yl)hexan-1-one is CCCCn1cc(C(=O)CCCCCBr)c2ccccc21.
What is the InChIKey of 6-bromo-1-(1-butylindol-3-yl)hexan-1-one?
The InChIKey is OSOSWDMBWHPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-2-3-13-20-14-16(15-9-6-7-10-17(15)20)18(21)11-5-4-8-12-19/h6-7,9-10,14H,2-5,8,11-13H2,1H3.
What are the key properties of 6-bromo-1-(1-butylindol-3-yl)hexan-1-one?
6-bromo-1-(1-butylindol-3-yl)hexan-1-one has a molecular weight of 350.30 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1-butylindol-3-yl)hexan-1-one is sourced from PubChem (CID 54167344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).