4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid

C19H16N2O3 — CID 69183708

IUPAC4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid
SMILESCCc1cc(OC)cc2[nH]c(-c3ccc(C(=O)O)cc3)c(C#N)c12
InChIInChI=1S/C19H16N2O3/c1-3-11-8-14(24-2)9-16-17(11)15(10-20)18(21-16)12-4-6-13(7-5-12)19(22)23/h4-9,21H,3H2,1-2H3,(H,22,23)
InChIKeyNFLIXTZUEIROQS-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.98
Rot. Bonds4

About 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid

4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid (PubChem CID 69183708) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid
PubChem CID69183708
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid
SMILESCCc1cc(OC)cc2[nH]c(-c3ccc(C(=O)O)cc3)c(C#N)c12
InChIInChI=1S/C19H16N2O3/c1-3-11-8-14(24-2)9-16-17(11)15(10-20)18(21-16)12-4-6-13(7-5-12)19(22)23/h4-9,21H,3H2,1-2H3,(H,22,23)
InChIKeyNFLIXTZUEIROQS-UHFFFAOYSA-N
XLogP3.98
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid (CID 69183708) is 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid is CCc1cc(OC)cc2[nH]c(-c3ccc(C(=O)O)cc3)c(C#N)c12.
What is the InChIKey of 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid?
The InChIKey is NFLIXTZUEIROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-3-11-8-14(24-2)9-16-17(11)15(10-20)18(21-16)12-4-6-13(7-5-12)19(22)23/h4-9,21H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid?
4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid is sourced from PubChem (CID 69183708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).