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

C26H24FN3O3 — CID 155734388

IUPAC3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cccc(C(=O)O)c1OC)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21(29)15(13-28)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14,28H,29H2,1-3H3,(H,31,32)/b28-13+
InChIKeyZLERNIFMNYMKKT-XODNFHPESA-N
MW445.49 g/mol
LogP5.85
Rot. Bonds6

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

3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid (PubChem CID 155734388) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
PubChem CID155734388
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cccc(C(=O)O)c1OC)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21(29)15(13-28)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14,28H,29H2,1-3H3,(H,31,32)/b28-13+
InChIKeyZLERNIFMNYMKKT-XODNFHPESA-N
XLogP5.85
TPSA101.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
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

5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
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-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158543430
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166782458
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid (CID 155734388) is 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid is [H]/N=C/c1cc2c(cc1N)c(-c1cccc(C(=O)O)c1OC)c(C(C)C)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid?
The InChIKey is ZLERNIFMNYMKKT-XODNFHPESA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21(29)15(13-28)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14,28H,29H2,1-3H3,(H,31,32)/b28-13+.
What are the key properties of 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid?
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 155734388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).