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

C20H18BrFN2O — CID 32856310

IUPAC1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H18BrFN2O/c21-14-5-6-18-16(11-14)17-12-24(9-8-19(17)23-18)20(25)7-4-13-2-1-3-15(22)10-13/h1-3,5-6,10-11,23H,4,7-9,12H2
InChIKeyNISJNBYZGOCBEO-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.59
Rot. Bonds3

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

1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 32856310) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID32856310
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H18BrFN2O/c21-14-5-6-18-16(11-14)17-12-24(9-8-19(17)23-18)20(25)7-4-13-2-1-3-15(22)10-13/h1-3,5-6,10-11,23H,4,7-9,12H2
InChIKeyNISJNBYZGOCBEO-UHFFFAOYSA-N
XLogP4.59
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089718
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
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
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
3-(3-chloro-4-methylphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 24638024
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
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

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one (CID 32856310) is 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one is O=C(CCc1cccc(F)c1)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is NISJNBYZGOCBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c21-14-5-6-18-16(11-14)17-12-24(9-8-19(17)23-18)20(25)7-4-13-2-1-3-15(22)10-13/h1-3,5-6,10-11,23H,4,7-9,12H2.
What are the key properties of 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one?
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 401.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 32856310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).