6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one

C21H28BrNO — CID 54439030

IUPAC6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one
SMILESO=C(CCCCCBr)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C21H28BrNO/c22-14-8-2-5-13-21(24)19-16-23(15-17-9-3-1-4-10-17)20-12-7-6-11-18(19)20/h6-7,11-12,16-17H,1-5,8-10,13-15H2
InChIKeyWMTODIAKKCPDSR-UHFFFAOYSA-N
MW390.37 g/mol
LogP6.36
Rot. Bonds8

About 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one

6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one (PubChem CID 54439030) has the molecular formula C21H28BrNO and a molecular weight of 390.37 g/mol. Its IUPAC name is 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one
PubChem CID54439030
Molecular FormulaC21H28BrNO
Molecular Weight390.37 g/mol
Exact Mass389.14
IUPAC Name6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one
SMILESO=C(CCCCCBr)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C21H28BrNO/c22-14-8-2-5-13-21(24)19-16-23(15-17-9-3-1-4-10-17)20-12-7-6-11-18(19)20/h6-7,11-12,16-17H,1-5,8-10,13-15H2
InChIKeyWMTODIAKKCPDSR-UHFFFAOYSA-N
XLogP6.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 56.36
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'}

Analyze 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
1-[1-(cyclopentylmethyl)indol-3-yl]propan-2-one
CID 115107167
1-[(1-ethylpiperidin-4-yl)methyl]indole-3-carboxylic acid
CID 54164902
1-(cyclopentylmethyl)-N-(2-phenylpropan-2-yl)indole-3-carboxamide
CID 167312296
4-[1-(cyclobutylmethyl)indol-3-yl]butanoic acid
CID 65458314
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)indole-3-carboxamide
CID 132988665
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
1-(cyclohexylmethyl)indole-4-carboxylic acid
CID 43316618
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950
1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride
CID 162111790

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one?
The IUPAC name of 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one (CID 54439030) is 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one.
What is the SMILES notation for 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one?
The canonical SMILES for 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one is O=C(CCCCCBr)c1cn(CC2CCCCC2)c2ccccc12.
What is the InChIKey of 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one?
The InChIKey is WMTODIAKKCPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO/c22-14-8-2-5-13-21(24)19-16-23(15-17-9-3-1-4-10-17)20-12-7-6-11-18(19)20/h6-7,11-12,16-17H,1-5,8-10,13-15H2.
What are the key properties of 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one?
6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one has a molecular weight of 390.37 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one is sourced from PubChem (CID 54439030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).