2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid

C19H18BrNO2 — CID 25106940

IUPAC2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C19H18BrNO2/c20-16-8-9-18-17(12-16)15(11-19(22)23)13-21(18)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12-13H,4,7,10-11H2,(H,22,23)
InChIKeyBWQKEMVFMXECOC-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.66
Rot. Bonds6

About 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid

2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid (PubChem CID 25106940) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid
PubChem CID25106940
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C19H18BrNO2/c20-16-8-9-18-17(12-16)15(11-19(22)23)13-21(18)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12-13H,4,7,10-11H2,(H,22,23)
InChIKeyBWQKEMVFMXECOC-UHFFFAOYSA-N
XLogP4.66
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid (CID 25106940) is 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid is O=C(O)Cc1cn(CCCc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid?
The InChIKey is BWQKEMVFMXECOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c20-16-8-9-18-17(12-16)15(11-19(22)23)13-21(18)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12-13H,4,7,10-11H2,(H,22,23).
What are the key properties of 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid?
2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid has a molecular weight of 372.26 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-phenylpropyl)indol-3-yl]acetic acid is sourced from PubChem (CID 25106940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).