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

C12H16BrNO — CID 70592822

IUPAC3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
SMILESCC1C=CC2=C(NCC2)C1C(=O)CCBr
InChIInChI=1S/C12H16BrNO/c1-8-2-3-9-5-7-14-12(9)11(8)10(15)4-6-13/h2-3,8,11,14H,4-7H2,1H3
InChIKeyYLEQOBRZRMTFMJ-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.41
Rot. Bonds3

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

3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one (PubChem CID 70592822) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
PubChem CID70592822
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
SMILESCC1C=CC2=C(NCC2)C1C(=O)CCBr
InChIInChI=1S/C12H16BrNO/c1-8-2-3-9-5-7-14-12(9)11(8)10(15)4-6-13/h2-3,8,11,14H,4-7H2,1H3
InChIKeyYLEQOBRZRMTFMJ-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.41
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-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one (CID 70592822) is 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one is CC1C=CC2=C(NCC2)C1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
The InChIKey is YLEQOBRZRMTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-2-3-9-5-7-14-12(9)11(8)10(15)4-6-13/h2-3,8,11,14H,4-7H2,1H3.
What are the key properties of 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one?
3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one has a molecular weight of 270.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one is sourced from PubChem (CID 70592822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).