4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol

C26H24FN3O2 — CID 155734566

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18(15-28)23(29)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,28,31H,9-12,29H2/b28-15+
InChIKeyDZLXPVWJQKIPDD-RWPZCVJISA-N
MW429.50 g/mol
LogP5.62
Rot. Bonds4

About 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol (PubChem CID 155734566) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
PubChem CID155734566
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18(15-28)23(29)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,28,31H,9-12,29H2/b28-15+
InChIKeyDZLXPVWJQKIPDD-RWPZCVJISA-N
XLogP5.62
TPSA84.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.62
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

3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
CID 155734401
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid
CID 155734588
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol (CID 155734566) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol?
The InChIKey is DZLXPVWJQKIPDD-RWPZCVJISA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18(15-28)23(29)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,28,31H,9-12,29H2/b28-15+.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol has a molecular weight of 429.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol is sourced from PubChem (CID 155734566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).