2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid

C16H11BrINO2 — CID 4580222

IUPAC2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccc(I)cc12
InChIInChI=1S/C16H11BrINO2/c17-10-3-1-2-9(6-10)16-13(8-15(20)21)12-7-11(18)4-5-14(12)19-16/h1-7,19H,8H2,(H,20,21)
InChIKeyUVUPZFOPNQWPGA-UHFFFAOYSA-N
MW456.08 g/mol
LogP4.83
Rot. Bonds3

About 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid

2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid (PubChem CID 4580222) has the molecular formula C16H11BrINO2 and a molecular weight of 456.08 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
PubChem CID4580222
Molecular FormulaC16H11BrINO2
Molecular Weight456.08 g/mol
Exact Mass454.90
IUPAC Name2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccc(I)cc12
InChIInChI=1S/C16H11BrINO2/c17-10-3-1-2-9(6-10)16-13(8-15(20)21)12-7-11(18)4-5-14(12)19-16/h1-7,19H,8H2,(H,20,21)
InChIKeyUVUPZFOPNQWPGA-UHFFFAOYSA-N
XLogP4.83
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.08
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
CID 5126249
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
CID 3426446

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid (CID 4580222) is 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccc(I)cc12.
What is the InChIKey of 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The InChIKey is UVUPZFOPNQWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrINO2/c17-10-3-1-2-9(6-10)16-13(8-15(20)21)12-7-11(18)4-5-14(12)19-16/h1-7,19H,8H2,(H,20,21).
What are the key properties of 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid has a molecular weight of 456.08 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4580222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).