3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid

C24H19FN3O2+ — CID 146000638

IUPAC3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid
SMILESC[n+]1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2[nH]1
InChIInChI=1S/C24H18FN3O2/c1-27-14-19-5-4-17(11-22(19)26-27)18-3-2-16-6-7-28(23(16)12-18)13-15-8-20(24(29)30)10-21(25)9-15/h2-12,14H,13H2,1H3,(H,29,30)/p+1
InChIKeyKJOMSRRQHGNDDD-UHFFFAOYSA-O
MW400.43 g/mol
LogP4.50
Rot. Bonds4

About 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid

3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 146000638) has the molecular formula C24H19FN3O2+ and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID146000638
Molecular FormulaC24H19FN3O2+
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid
SMILESC[n+]1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2[nH]1
InChIInChI=1S/C24H18FN3O2/c1-27-14-19-5-4-17(11-22(19)26-27)18-3-2-16-6-7-28(23(16)12-18)13-15-8-20(24(29)30)10-21(25)9-15/h2-12,14H,13H2,1H3,(H,29,30)/p+1
InChIKeyKJOMSRRQHGNDDD-UHFFFAOYSA-O
XLogP4.50
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 129187494
4-Cyclohexyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037881
4-[(2E)-2-{[1-(propan-2-yl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9657171
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
1-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,5-b]indole-7-carboxylic acid
CID 157037442
2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037779
US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45376868
N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609299
4-[(2E)-2-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9633370
3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 20109894
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
6-Phenyl-1-(pyridin-4-ylmethyl)indazole-4-carboxylic acid
CID 71601937

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid (CID 146000638) is 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid is C[n+]1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2[nH]1.
What is the InChIKey of 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KJOMSRRQHGNDDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18FN3O2/c1-27-14-19-5-4-17(11-22(19)26-27)18-3-2-16-6-7-28(23(16)12-18)13-15-8-20(24(29)30)10-21(25)9-15/h2-12,14H,13H2,1H3,(H,29,30)/p+1.
What are the key properties of 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid?
3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[6-(2-methyl-1H-indazol-2-ium-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).