2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid

C13H12N2O3 — CID 125264524

IUPAC2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC#N)cn2CC(=O)O
InChIInChI=1S/C13H12N2O3/c1-18-10-2-3-12-11(6-10)9(4-5-14)7-15(12)8-13(16)17/h2-3,6-7H,4,8H2,1H3,(H,16,17)
InChIKeyDTVJEHKMAYWACA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.80
Rot. Bonds4

About 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid

2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid (PubChem CID 125264524) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
PubChem CID125264524
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC#N)cn2CC(=O)O
InChIInChI=1S/C13H12N2O3/c1-18-10-2-3-12-11(6-10)9(4-5-14)7-15(12)8-13(16)17/h2-3,6-7H,4,8H2,1H3,(H,16,17)
InChIKeyDTVJEHKMAYWACA-UHFFFAOYSA-N
XLogP1.80
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid (CID 125264524) is 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid is COc1ccc2c(c1)c(CC#N)cn2CC(=O)O.
What is the InChIKey of 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid?
The InChIKey is DTVJEHKMAYWACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-10-2-3-12-11(6-10)9(4-5-14)7-15(12)8-13(16)17/h2-3,6-7H,4,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid?
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid is sourced from PubChem (CID 125264524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).