3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one

C11H14BrNO — CID 70591629

IUPAC3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
SMILESO=C(CCBr)C1CC=CC2=C1NCC2
InChIInChI=1S/C11H14BrNO/c12-6-4-10(14)9-3-1-2-8-5-7-13-11(8)9/h1-2,9,13H,3-7H2
InChIKeyKUCLGRMMXVAXIX-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.16
Rot. Bonds3

About 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one

3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one (PubChem CID 70591629) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
PubChem CID70591629
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
SMILESO=C(CCBr)C1CC=CC2=C1NCC2
InChIInChI=1S/C11H14BrNO/c12-6-4-10(14)9-3-1-2-8-5-7-13-11(8)9/h1-2,9,13H,3-7H2
InChIKeyKUCLGRMMXVAXIX-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one (CID 70591629) is 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one is O=C(CCBr)C1CC=CC2=C1NCC2.
What is the InChIKey of 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The InChIKey is KUCLGRMMXVAXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-6-4-10(14)9-3-1-2-8-5-7-13-11(8)9/h1-2,9,13H,3-7H2.
What are the key properties of 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one has a molecular weight of 256.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one is sourced from PubChem (CID 70591629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).