3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid

C12H12BrNO3 — CID 83971027

IUPAC3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CO)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO3/c13-9-1-2-11-10(5-9)8(7-15)6-14(11)4-3-12(16)17/h1-2,5-6,15H,3-4,7H2,(H,16,17)
InChIKeyBIACTSCJTAUZGO-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.37
Rot. Bonds4

About 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid

3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid (PubChem CID 83971027) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
PubChem CID83971027
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CO)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO3/c13-9-1-2-11-10(5-9)8(7-15)6-14(11)4-3-12(16)17/h1-2,5-6,15H,3-4,7H2,(H,16,17)
InChIKeyBIACTSCJTAUZGO-UHFFFAOYSA-N
XLogP2.37
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
CID 83946695
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749
3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
CID 51717431
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
3-(5-bromo-1-propylindol-3-yl)propan-1-ol
CID 83946739
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid (CID 83971027) is 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid is O=C(O)CCn1cc(CO)c2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid?
The InChIKey is BIACTSCJTAUZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-1-2-11-10(5-9)8(7-15)6-14(11)4-3-12(16)17/h1-2,5-6,15H,3-4,7H2,(H,16,17).
What are the key properties of 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid?
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 83971027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).