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

C25H23FN4O2 — CID 155734401

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cc[nH]c(=O)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17(14-27)21(28)13-20(22)24(16-5-8-29-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15,27H,6-7,9-10,28H2,(H,29,31)/b27-14+
InChIKeyDQUZAWSDDPKJFM-MZJWZYIUSA-N
MW430.48 g/mol
LogP4.60
Rot. Bonds4

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

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 155734401) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
PubChem CID155734401
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cc[nH]c(=O)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17(14-27)21(28)13-20(22)24(16-5-8-29-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15,27H,6-7,9-10,28H2,(H,29,31)/b27-14+
InChIKeyDQUZAWSDDPKJFM-MZJWZYIUSA-N
XLogP4.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.60
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

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
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]-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
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
CID 155318059
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
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
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one (CID 155734401) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one is [H]/N=C/c1cc2c(cc1N)c(-c1cc[nH]c(=O)c1)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]-1H-pyridin-2-one?
The InChIKey is DQUZAWSDDPKJFM-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17(14-27)21(28)13-20(22)24(16-5-8-29-23(31)12-16)25(30)15-6-9-32-10-7-15/h1-5,8,11-15,27H,6-7,9-10,28H2,(H,29,31)/b27-14+.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 430.48 g/mol, XLogP of 4.60, 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]-1H-pyridin-2-one is sourced from PubChem (CID 155734401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).