3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate

C21H20F2N2O2 — CID 122174311

IUPAC3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1
InChIInChI=1S/C21H20F2N2O2/c22-15-4-2-14(3-5-15)21(26)27-11-1-9-25-10-8-20-18(13-25)17-12-16(23)6-7-19(17)24-20/h2-7,12,24H,1,8-11,13H2
InChIKeyDINJEVFVEFBOHN-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.05
Rot. Bonds5

About 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate

3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate (PubChem CID 122174311) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
PubChem CID122174311
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1
InChIInChI=1S/C21H20F2N2O2/c22-15-4-2-14(3-5-15)21(26)27-11-1-9-25-10-8-20-18(13-25)17-12-16(23)6-7-19(17)24-20/h2-7,12,24H,1,8-11,13H2
InChIKeyDINJEVFVEFBOHN-UHFFFAOYSA-N
XLogP4.05
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 124781824
2-(4-fluorophenyl)-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentanenitrile
CID 70619119
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 59083240
2-(dimethylamino)ethyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 10086232
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
4-[(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-1,3-oxazolidin-2-one
CID 122154149
2-(3-phenoxypropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 22980542
3-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15734854
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
1-ethyl-3-[(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]piperidin-3-ol
CID 56730042

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate?
The IUPAC name of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate (CID 122174311) is 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate.
What is the SMILES notation for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate?
The canonical SMILES for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate is O=C(OCCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1.
What is the InChIKey of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate?
The InChIKey is DINJEVFVEFBOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c22-15-4-2-14(3-5-15)21(26)27-11-1-9-25-10-8-20-18(13-25)17-12-16(23)6-7-19(17)24-20/h2-7,12,24H,1,8-11,13H2.
What are the key properties of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate?
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate has a molecular weight of 370.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate is sourced from PubChem (CID 122174311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).