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

C13H14BrNO3 — CID 83946733

IUPAC2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCCO)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3/c14-10-3-4-12-11(6-10)9(2-1-5-16)7-15(12)8-13(17)18/h3-4,6-7,16H,1-2,5,8H2,(H,17,18)
InChIKeyIFQOLAZURVBZKD-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.41
Rot. Bonds5

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

2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid (PubChem CID 83946733) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
PubChem CID83946733
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCCO)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3/c14-10-3-4-12-11(6-10)9(2-1-5-16)7-15(12)8-13(17)18/h3-4,6-7,16H,1-2,5,8H2,(H,17,18)
InChIKeyIFQOLAZURVBZKD-UHFFFAOYSA-N
XLogP2.41
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
CID 83946726
3-(5-bromo-1-propylindol-3-yl)propan-1-ol
CID 83946739
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749
2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
CID 83946695
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
2-[3-(3-hydroxypropyl)-4,6-dimethylindol-1-yl]acetic acid
CID 83944844
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid (CID 83946733) is 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(CCCO)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid?
The InChIKey is IFQOLAZURVBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-3-4-12-11(6-10)9(2-1-5-16)7-15(12)8-13(17)18/h3-4,6-7,16H,1-2,5,8H2,(H,17,18).
What are the key properties of 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid?
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid has a molecular weight of 312.16 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).