6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one

C16H20BrNO — CID 54117287

IUPAC6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
SMILESCc1c(C(=O)CCCCCBr)c2ccccc2n1C
InChIInChI=1S/C16H20BrNO/c1-12-16(15(19)10-4-3-7-11-17)13-8-5-6-9-14(13)18(12)2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyNLFCVCDBAJKLIG-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.62
Rot. Bonds6

About 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one

6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one (PubChem CID 54117287) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
PubChem CID54117287
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
SMILESCc1c(C(=O)CCCCCBr)c2ccccc2n1C
InChIInChI=1S/C16H20BrNO/c1-12-16(15(19)10-4-3-7-11-17)13-8-5-6-9-14(13)18(12)2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyNLFCVCDBAJKLIG-UHFFFAOYSA-N
XLogP4.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one?
The IUPAC name of 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one (CID 54117287) is 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one is Cc1c(C(=O)CCCCCBr)c2ccccc2n1C.
What is the InChIKey of 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one?
The InChIKey is NLFCVCDBAJKLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-12-16(15(19)10-4-3-7-11-17)13-8-5-6-9-14(13)18(12)2/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one?
6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one has a molecular weight of 322.25 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one is sourced from PubChem (CID 54117287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).