2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid

C26H24FN3O2 — CID 155734761

IUPAC2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cccc(CC(=O)O)c1)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c1-15(2)26-25(17-5-3-4-16(10-17)11-24(31)32)21-13-22(29)18(14-28)12-23(21)30(26)20-8-6-19(27)7-9-20/h3-10,12-15,28H,11,29H2,1-2H3,(H,31,32)/b28-14+
InChIKeyLRPHPXUECCOKNA-CCVNUDIWSA-N
MW429.50 g/mol
LogP5.77
Rot. Bonds6

About 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid

2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid (PubChem CID 155734761) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
PubChem CID155734761
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cccc(CC(=O)O)c1)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c1-15(2)26-25(17-5-3-4-16(10-17)11-24(31)32)21-13-22(29)18(14-28)12-23(21)30(26)20-8-6-19(27)7-9-20/h3-10,12-15,28H,11,29H2,1-2H3,(H,31,32)/b28-14+
InChIKeyLRPHPXUECCOKNA-CCVNUDIWSA-N
XLogP5.77
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.77
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'}

Analyze 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
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]phenol
CID 155734566
2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
CID 155734547
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid (CID 155734761) is 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid is [H]/N=C/c1cc2c(cc1N)c(-c1cccc(CC(=O)O)c1)c(C(C)C)n2-c1ccc(F)cc1.
What is the InChIKey of 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid?
The InChIKey is LRPHPXUECCOKNA-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-15(2)26-25(17-5-3-4-16(10-17)11-24(31)32)21-13-22(29)18(14-28)12-23(21)30(26)20-8-6-19(27)7-9-20/h3-10,12-15,28H,11,29H2,1-2H3,(H,31,32)/b28-14+.
What are the key properties of 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid?
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 155734761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).