4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid

C29H27F2N3O4 — CID 171072318

IUPAC4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C1(O)CCCCC1OC)n2-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O4/c1-38-22-4-2-3-13-29(22,37)27-23(16-5-7-17(8-6-16)28(35)36)24-21(14-18(15-32)26(33)25(24)31)34(27)20-11-9-19(30)10-12-20/h5-12,14-15,22,32,37H,2-4,13,33H2,1H3,(H,35,36)/b32-15+
InChIKeyZZYNUDOUADAXHS-VWJSQJICSA-N
MW519.55 g/mol
LogP5.63
Rot. Bonds6

About 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid

4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid (PubChem CID 171072318) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid
PubChem CID171072318
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C1(O)CCCCC1OC)n2-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O4/c1-38-22-4-2-3-13-29(22,37)27-23(16-5-7-17(8-6-16)28(35)36)24-21(14-18(15-32)26(33)25(24)31)34(27)20-11-9-19(30)10-12-20/h5-12,14-15,22,32,37H,2-4,13,33H2,1H3,(H,35,36)/b32-15+
InChIKeyZZYNUDOUADAXHS-VWJSQJICSA-N
XLogP5.63
TPSA121.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 171577755
4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 171072337
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol
CID 171072385
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 155734786
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
CID 155734547
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid?
The IUPAC name of 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid (CID 171072318) is 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid is [H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C1(O)CCCCC1OC)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid?
The InChIKey is ZZYNUDOUADAXHS-VWJSQJICSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-38-22-4-2-3-13-29(22,37)27-23(16-5-7-17(8-6-16)28(35)36)24-21(14-18(15-32)26(33)25(24)31)34(27)20-11-9-19(30)10-12-20/h5-12,14-15,22,32,37H,2-4,13,33H2,1H3,(H,35,36)/b32-15+.
What are the key properties of 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid?
4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid has a molecular weight of 519.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-fluoro-1-(4-fluorophenyl)-2-(1-hydroxy-2-methoxycyclohexyl)-6-methanimidoylindol-3-yl]benzoic acid is sourced from PubChem (CID 171072318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).