1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone

C14H14BrNO — CID 117098702

IUPAC1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
SMILESC=C(C)Cn1cc(C(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO/c1-9(2)7-16-8-13(10(3)17)12-6-11(15)4-5-14(12)16/h4-6,8H,1,7H2,2-3H3
InChIKeyPDQDREKEPCBFQP-UHFFFAOYSA-N
MW292.18 g/mol
LogP4.18
Rot. Bonds3

About 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone

1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone (PubChem CID 117098702) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
PubChem CID117098702
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
SMILESC=C(C)Cn1cc(C(C)=O)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO/c1-9(2)7-16-8-13(10(3)17)12-6-11(15)4-5-14(12)16/h4-6,8H,1,7H2,2-3H3
InChIKeyPDQDREKEPCBFQP-UHFFFAOYSA-N
XLogP4.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone?
The IUPAC name of 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone (CID 117098702) is 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone is C=C(C)Cn1cc(C(C)=O)c2cc(Br)ccc21.
What is the InChIKey of 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone?
The InChIKey is PDQDREKEPCBFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-9(2)7-16-8-13(10(3)17)12-6-11(15)4-5-14(12)16/h4-6,8H,1,7H2,2-3H3.
What are the key properties of 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone?
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone has a molecular weight of 292.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone is sourced from PubChem (CID 117098702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).