4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid

C18H14N2O4 — CID 58437441

IUPAC4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C18H14N2O4/c1-23-11-24-17-8-13(6-7-15(17)18(21)22)20-10-12(9-19)14-4-2-3-5-16(14)20/h2-8,10H,11H2,1H3,(H,21,22)
InChIKeyFJJWZWUMDCKBPE-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.18
Rot. Bonds5

About 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid

4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid (PubChem CID 58437441) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid
PubChem CID58437441
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C18H14N2O4/c1-23-11-24-17-8-13(6-7-15(17)18(21)22)20-10-12(9-19)14-4-2-3-5-16(14)20/h2-8,10H,11H2,1H3,(H,21,22)
InChIKeyFJJWZWUMDCKBPE-UHFFFAOYSA-N
XLogP3.18
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid?
The IUPAC name of 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid (CID 58437441) is 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid?
The canonical SMILES for 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid is COCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O.
What is the InChIKey of 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid?
The InChIKey is FJJWZWUMDCKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-23-11-24-17-8-13(6-7-15(17)18(21)22)20-10-12(9-19)14-4-2-3-5-16(14)20/h2-8,10H,11H2,1H3,(H,21,22).
What are the key properties of 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid?
4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 58437441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).