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

C17H14BrNO3 — CID 4037576

IUPAC2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3cccc(Br)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C17H14BrNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyQSOMMJIYFNMBEO-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.23
Rot. Bonds4

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

2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid (PubChem CID 4037576) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
PubChem CID4037576
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3cccc(Br)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C17H14BrNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyQSOMMJIYFNMBEO-UHFFFAOYSA-N
XLogP4.23
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid
CID 165440970
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(2,5-dimethylphenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 3579332
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-[2-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3263255

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid (CID 4037576) is 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid is COc1ccc2[nH]c(-c3cccc(Br)c3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The InChIKey is QSOMMJIYFNMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid has a molecular weight of 360.21 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4037576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).