3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

C23H19F2N3O2 — CID 30858205

IUPAC3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C23H19F2N3O2/c24-15-3-1-14(2-4-15)21-12-26-22(30-21)7-8-23(29)28-10-9-20-18(13-28)17-11-16(25)5-6-19(17)27-20/h1-6,11-12,27H,7-10,13H2
InChIKeyAKBMDFVDFNOYAQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.62
Rot. Bonds4

About 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (PubChem CID 30858205) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
PubChem CID30858205
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C23H19F2N3O2/c24-15-3-1-14(2-4-15)21-12-26-22(30-21)7-8-23(29)28-10-9-20-18(13-28)17-11-16(25)5-6-19(17)27-20/h1-6,11-12,27H,7-10,13H2
InChIKeyAKBMDFVDFNOYAQ-UHFFFAOYSA-N
XLogP4.62
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91779233
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
1-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-3-carboxylic acid
CID 119136265
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
CID 30858190
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 55930418

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (CID 30858205) is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The InChIKey is AKBMDFVDFNOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c24-15-3-1-14(2-4-15)21-12-26-22(30-21)7-8-23(29)28-10-9-20-18(13-28)17-11-16(25)5-6-19(17)27-20/h1-6,11-12,27H,7-10,13H2.
What are the key properties of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one has a molecular weight of 407.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 30858205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).