4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid

C19H15FN2O3 — CID 58437378

IUPAC4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid
SMILESCC(C)Oc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C19H15FN2O3/c1-11(2)25-18-7-15-13(9-21)10-22(17(15)8-16(18)20)14-5-3-12(4-6-14)19(23)24/h3-8,10-11H,1-2H3,(H,23,24)
InChIKeyKZYMKQSABSLPPE-UHFFFAOYSA-N
MW338.34 g/mol
LogP4.13
Rot. Bonds4

About 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid

4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid (PubChem CID 58437378) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid
PubChem CID58437378
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid
SMILESCC(C)Oc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C19H15FN2O3/c1-11(2)25-18-7-15-13(9-21)10-22(17(15)8-16(18)20)14-5-3-12(4-6-14)19(23)24/h3-8,10-11H,1-2H3,(H,23,24)
InChIKeyKZYMKQSABSLPPE-UHFFFAOYSA-N
XLogP4.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid (CID 58437378) is 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid is CC(C)Oc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F.
What is the InChIKey of 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid?
The InChIKey is KZYMKQSABSLPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-11(2)25-18-7-15-13(9-21)10-22(17(15)8-16(18)20)14-5-3-12(4-6-14)19(23)24/h3-8,10-11H,1-2H3,(H,23,24).
What are the key properties of 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid?
4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid has a molecular weight of 338.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid is sourced from PubChem (CID 58437378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).