4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid

C22H16FN3O2 — CID 155734841

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20(25)15(11-24)9-21(18)26/h1-12,24H,25H2,(H,27,28)/b24-11+
InChIKeyYUWLFDPMXAUVRU-BHGWPJFGSA-N
MW373.39 g/mol
LogP4.71
Rot. Bonds4

About 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid (PubChem CID 155734841) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
PubChem CID155734841
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20(25)15(11-24)9-21(18)26/h1-12,24H,25H2,(H,27,28)/b24-11+
InChIKeyYUWLFDPMXAUVRU-BHGWPJFGSA-N
XLogP4.71
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-oxo-2H-quinoxalin-1-yl]benzoic acid
CID 178011975
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid (CID 155734841) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)cn2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The InChIKey is YUWLFDPMXAUVRU-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20(25)15(11-24)9-21(18)26/h1-12,24H,25H2,(H,27,28)/b24-11+.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid has a molecular weight of 373.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid is sourced from PubChem (CID 155734841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).