2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid

C13H14BrNO3 — CID 83946695

IUPAC2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCO)c2cc(Br)ccc12
InChIInChI=1S/C13H14BrNO3/c14-10-2-3-11-9(6-13(17)18)8-15(4-1-5-16)12(11)7-10/h2-3,7-8,16H,1,4-6H2,(H,17,18)
InChIKeyGRRWZXCPXICLSN-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.41
Rot. Bonds5

About 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid

2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid (PubChem CID 83946695) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
PubChem CID83946695
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCO)c2cc(Br)ccc12
InChIInChI=1S/C13H14BrNO3/c14-10-2-3-11-9(6-13(17)18)8-15(4-1-5-16)12(11)7-10/h2-3,7-8,16H,1,4-6H2,(H,17,18)
InChIKeyGRRWZXCPXICLSN-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

2-(6-bromo-3-ethylindol-1-yl)ethanol
CID 83946660
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
6-[6-chloro-3-(hydroxymethyl)indol-1-yl]hexan-1-ol
CID 107705771
3-(5-bromo-3-propan-2-ylindol-1-yl)propan-1-ol
CID 83946753
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]acetamide
CID 166911742
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216
4-(6-bromoindol-1-yl)butan-1-ol
CID 116621821
6-[3-(aminomethyl)-6-chloroindol-1-yl]hexan-1-ol
CID 107705897

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid (CID 83946695) is 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid is O=C(O)Cc1cn(CCCO)c2cc(Br)ccc12.
What is the InChIKey of 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid?
The InChIKey is GRRWZXCPXICLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-2-3-11-9(6-13(17)18)8-15(4-1-5-16)12(11)7-10/h2-3,7-8,16H,1,4-6H2,(H,17,18).
What are the key properties of 2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid?
2-[6-bromo-1-(3-hydroxypropyl)indol-3-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-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid is sourced from PubChem (CID 83946695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).