[3-(bromomethyl)indol-1-yl]-phenylmethanone

C16H12BrNO — CID 14948482

IUPAC[3-(bromomethyl)indol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cc(CBr)c2ccccc21
InChIInChI=1S/C16H12BrNO/c17-10-13-11-18(15-9-5-4-8-14(13)15)16(19)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyJZWSSEYIPWIEBZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.22
Rot. Bonds2

About [3-(bromomethyl)indol-1-yl]-phenylmethanone

[3-(bromomethyl)indol-1-yl]-phenylmethanone (PubChem CID 14948482) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is [3-(bromomethyl)indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(bromomethyl)indol-1-yl]-phenylmethanone
PubChem CID14948482
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name[3-(bromomethyl)indol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cc(CBr)c2ccccc21
InChIInChI=1S/C16H12BrNO/c17-10-13-11-18(15-9-5-4-8-14(13)15)16(19)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyJZWSSEYIPWIEBZ-UHFFFAOYSA-N
XLogP4.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)indol-1-yl]-phenylmethanone;hydrochloride
CID 12504715
2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 162537823
2-[1-(3-aminobenzoyl)indol-3-yl]acetic acid
CID 19101741
phenyl-[3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]methanone
CID 173457888
2-(1-acetylindol-3-yl)-1-phenylethanone
CID 15749679
1-(3-ethylindol-1-yl)-2-iodoethanone
CID 142121181
1-benzoyl-N,N-dibenzylindole-3-carboxamide
CID 164674380
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 19696997
[3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]-phenylmethanone
CID 14613421
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)indol-1-yl]-phenylmethanone?
The IUPAC name of [3-(bromomethyl)indol-1-yl]-phenylmethanone (CID 14948482) is [3-(bromomethyl)indol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(bromomethyl)indol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(bromomethyl)indol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1cc(CBr)c2ccccc21.
What is the InChIKey of [3-(bromomethyl)indol-1-yl]-phenylmethanone?
The InChIKey is JZWSSEYIPWIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-10-13-11-18(15-9-5-4-8-14(13)15)16(19)12-6-2-1-3-7-12/h1-9,11H,10H2.
What are the key properties of [3-(bromomethyl)indol-1-yl]-phenylmethanone?
[3-(bromomethyl)indol-1-yl]-phenylmethanone has a molecular weight of 314.18 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)indol-1-yl]-phenylmethanone is sourced from PubChem (CID 14948482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).