3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid

C17H14BrNO2 — CID 126827515

IUPAC3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c(-c2ccccc2)[nH]c2c(Br)cccc12
InChIInChI=1S/C17H14BrNO2/c18-14-8-4-7-12-13(9-10-15(20)21)16(19-17(12)14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,20,21)
InChIKeyUDQBWCIDLUPERI-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.61
Rot. Bonds4

About 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid

3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid (PubChem CID 126827515) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid
PubChem CID126827515
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c(-c2ccccc2)[nH]c2c(Br)cccc12
InChIInChI=1S/C17H14BrNO2/c18-14-8-4-7-12-13(9-10-15(20)21)16(19-17(12)14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,20,21)
InChIKeyUDQBWCIDLUPERI-UHFFFAOYSA-N
XLogP4.61
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid (CID 126827515) is 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid is O=C(O)CCc1c(-c2ccccc2)[nH]c2c(Br)cccc12.
What is the InChIKey of 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid?
The InChIKey is UDQBWCIDLUPERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-8-4-7-12-13(9-10-15(20)21)16(19-17(12)14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,20,21).
What are the key properties of 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid?
3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid has a molecular weight of 344.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 126827515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).