2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid

C16H14N2O2 — CID 22071716

IUPAC2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccncc2)c2ccccc12
InChIInChI=1S/C16H14N2O2/c19-16(20)9-13-11-18(10-12-5-7-17-8-6-12)15-4-2-1-3-14(13)15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyDGFVDFRQNMEDCY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.71
Rot. Bonds4

About 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid

2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid (PubChem CID 22071716) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
PubChem CID22071716
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccncc2)c2ccccc12
InChIInChI=1S/C16H14N2O2/c19-16(20)9-13-11-18(10-12-5-7-17-8-6-12)15-4-2-1-3-14(13)15/h1-8,11H,9-10H2,(H,19,20)
InChIKeyDGFVDFRQNMEDCY-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylindol-3-yl)-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
CID 10157671
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
2-[1-(furan-3-ylmethyl)indol-3-yl]acetic acid
CID 83171441
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
2-(1-benzylindol-3-yl)ethanol
CID 13134935
1-benzyl-3-(imidazol-1-ylmethyl)indole
CID 10062599
2-[1-[(2-methyltetrazol-5-yl)methyl]indol-3-yl]acetic acid
CID 107043934
2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]indol-3-yl]acetic acid
CID 28783031
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761

Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid (CID 22071716) is 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccncc2)c2ccccc12.
What is the InChIKey of 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid?
The InChIKey is DGFVDFRQNMEDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)9-13-11-18(10-12-5-7-17-8-6-12)15-4-2-1-3-14(13)15/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid?
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 22071716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).