4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid

C26H26FN3O3 — CID 155734653

IUPAC4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CO)n2C1C=CC(F)=CC1
InChIInChI=1S/C26H26FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21(29)17(13-28)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-9,11-13,19,28,31H,10,14,29H2,1-2H3,(H,32,33)/b28-13+
InChIKeyPGVPZAQCROOQFW-XODNFHPESA-N
MW447.51 g/mol
LogP5.21
Rot. Bonds6

About 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid

4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid (PubChem CID 155734653) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
PubChem CID155734653
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CO)n2C1C=CC(F)=CC1
InChIInChI=1S/C26H26FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21(29)17(13-28)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-9,11-13,19,28,31H,10,14,29H2,1-2H3,(H,32,33)/b28-13+
InChIKeyPGVPZAQCROOQFW-XODNFHPESA-N
XLogP5.21
TPSA112.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide
CID 155734474
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-[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-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450
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
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
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-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid?
The IUPAC name of 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) is 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CO)n2C1C=CC(F)=CC1.
What is the InChIKey of 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid?
The InChIKey is PGVPZAQCROOQFW-XODNFHPESA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21(29)17(13-28)11-22(20)30(24)19-9-7-18(27)8-10-19/h3-9,11-13,19,28,31H,10,14,29H2,1-2H3,(H,32,33)/b28-13+.
What are the key properties of 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid?
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid is sourced from PubChem (CID 155734653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).