4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid

C17H12N2O3 — CID 58437505

IUPAC4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
SMILESCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C17H12N2O3/c1-22-16-8-12(6-7-14(16)17(20)21)19-10-11(9-18)13-4-2-3-5-15(13)19/h2-8,10H,1H3,(H,20,21)
InChIKeyQNAQSKPCXUOQTE-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.21
Rot. Bonds3

About 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid

4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid (PubChem CID 58437505) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
PubChem CID58437505
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
SMILESCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C17H12N2O3/c1-22-16-8-12(6-7-14(16)17(20)21)19-10-11(9-18)13-4-2-3-5-15(13)19/h2-8,10H,1H3,(H,20,21)
InChIKeyQNAQSKPCXUOQTE-UHFFFAOYSA-N
XLogP3.21
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid?
The IUPAC name of 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid (CID 58437505) is 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid is COc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O.
What is the InChIKey of 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid?
The InChIKey is QNAQSKPCXUOQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-22-16-8-12(6-7-14(16)17(20)21)19-10-11(9-18)13-4-2-3-5-15(13)19/h2-8,10H,1H3,(H,20,21).
What are the key properties of 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid?
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid has a molecular weight of 292.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid is sourced from PubChem (CID 58437505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).