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

C24H18FN3O2 — CID 155525776

IUPAC3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2n1
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)
InChIKeyKJOMSRRQHGNDDD-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.08
Rot. Bonds4

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

3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 155525776) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID155525776
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESCn1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2n1
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)
InChIKeyKJOMSRRQHGNDDD-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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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
3-(1-Ethyl-1h-Indol-3-Yl)-1-Methyl-1h-Pyrazole-5-Carboxylic Acid
CID 122164592
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287853
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
4-Cyclopentyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037428
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
4-[(2E)-2-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9633370

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid (CID 155525776) is 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid is Cn1cc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc2n1.
What is the InChIKey of 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KJOMSRRQHGNDDD-UHFFFAOYSA-N. 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).
What are the key properties of 3-fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid?
3-fluoro-5-[[6-(2-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-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155525776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).