1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

C25H22FN3O — CID 18833118

IUPAC1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)N1CCc2ccccc21
InChIInChI=1S/C25H22FN3O/c26-18-11-12-21-20(16-18)19(25(28-21)22-8-3-4-14-27-22)7-5-10-24(30)29-15-13-17-6-1-2-9-23(17)29/h1-4,6,8-9,11-12,14,16,28H,5,7,10,13,15H2
InChIKeyOVTVESQYSGTXFT-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.28
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 18833118) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID18833118
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)N1CCc2ccccc21
InChIInChI=1S/C25H22FN3O/c26-18-11-12-21-20(16-18)19(25(28-21)22-8-3-4-14-27-22)7-5-10-24(30)29-15-13-17-6-1-2-9-23(17)29/h1-4,6,8-9,11-12,14,16,28H,5,7,10,13,15H2
InChIKeyOVTVESQYSGTXFT-UHFFFAOYSA-N
XLogP5.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18833151
1-(2,6-dimethylmorpholin-4-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18833257
3-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)propanoate
CID 7745015
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18827431
4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18833128
1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18827484
N-(3-chlorophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18833186
(2,4-dichlorophenyl) 4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18833255
4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)-N-(4-phenyldiazenylphenyl)butanamide
CID 18833173
N-(9-ethylcarbazol-3-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18833113
ethyl 2-[4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
CID 18833262
4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-1-piperidin-1-ylbutan-1-one
CID 18847374

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (CID 18833118) is 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is OVTVESQYSGTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c26-18-11-12-21-20(16-18)19(25(28-21)22-8-3-4-14-27-22)7-5-10-24(30)29-15-13-17-6-1-2-9-23(17)29/h1-4,6,8-9,11-12,14,16,28H,5,7,10,13,15H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 399.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18833118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).