3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid

C24H18FN3O2 — CID 146000084

IUPAC3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C24H18FN3O2/c1-27-22-11-17(4-5-19(22)13-26-27)18-3-2-16-6-7-28(23(16)12-18)14-15-8-20(24(29)30)10-21(25)9-15/h2-13H,14H2,1H3,(H,29,30)
InChIKeyKMVURWKKJHWYJJ-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.08
Rot. Bonds4

About 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid

3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 146000084) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID146000084
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C24H18FN3O2/c1-27-22-11-17(4-5-19(22)13-26-27)18-3-2-16-6-7-28(23(16)12-18)14-15-8-20(24(29)30)10-21(25)9-15/h2-13H,14H2,1H3,(H,29,30)
InChIKeyKMVURWKKJHWYJJ-UHFFFAOYSA-N
XLogP5.08
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid (CID 146000084) is 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid is Cn1ncc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21.
What is the InChIKey of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KMVURWKKJHWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-27-22-11-17(4-5-19(22)13-26-27)18-3-2-16-6-7-28(23(16)12-18)14-15-8-20(24(29)30)10-21(25)9-15/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).