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

C16H12BrNO2 — CID 3506906

IUPAC2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C16H12BrNO2/c17-11-5-3-4-10(8-11)16-13(9-15(19)20)12-6-1-2-7-14(12)18-16/h1-8,18H,9H2,(H,19,20)
InChIKeyRTOHITBBRXCVOR-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.22
Rot. Bonds3

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

2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3506906) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
PubChem CID3506906
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C16H12BrNO2/c17-11-5-3-4-10(8-11)16-13(9-15(19)20)12-6-1-2-7-14(12)18-16/h1-8,18H,9H2,(H,19,20)
InChIKeyRTOHITBBRXCVOR-UHFFFAOYSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-(2-naphthalen-2-yl-1H-indol-3-yl)acetic acid;piperidine
CID 159486441
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-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid (CID 3506906) is 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2cccc(Br)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is RTOHITBBRXCVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-11-5-3-4-10(8-11)16-13(9-15(19)20)12-6-1-2-7-14(12)18-16/h1-8,18H,9H2,(H,19,20).
What are the key properties of 2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid?
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 4.22, 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)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3506906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).