2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid

C13H10N2O4 — CID 107918751

IUPAC2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
SMILESN#Cc1cccc2[nH]cc(C(=O)COCC(=O)O)c12
InChIInChI=1S/C13H10N2O4/c14-4-8-2-1-3-10-13(8)9(5-15-10)11(16)6-19-7-12(17)18/h1-3,5,15H,6-7H2,(H,17,18)
InChIKeyOBGHXBCINQIGRH-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid

2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid (PubChem CID 107918751) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
PubChem CID107918751
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
SMILESN#Cc1cccc2[nH]cc(C(=O)COCC(=O)O)c12
InChIInChI=1S/C13H10N2O4/c14-4-8-2-1-3-10-13(8)9(5-15-10)11(16)6-19-7-12(17)18/h1-3,5,15H,6-7H2,(H,17,18)
InChIKeyOBGHXBCINQIGRH-UHFFFAOYSA-N
XLogP1.32
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methoxy-1H-indol-3-yl)-2-oxoethoxy]acetic acid
CID 83162648
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
CID 107918644
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
CID 107918738
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(2-bromo-3-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918646
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid (CID 107918751) is 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid is N#Cc1cccc2[nH]cc(C(=O)COCC(=O)O)c12.
What is the InChIKey of 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid?
The InChIKey is OBGHXBCINQIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c14-4-8-2-1-3-10-13(8)9(5-15-10)11(16)6-19-7-12(17)18/h1-3,5,15H,6-7H2,(H,17,18).
What are the key properties of 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid?
2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid has a molecular weight of 258.23 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 107918751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).