2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C19H16BrFN2O — CID 113089718

IUPAC2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCc2[nH]c3cc(F)ccc3c2C1
InChIInChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-17-16(11-23)15-5-4-14(21)10-18(15)22-17/h1-5,8,10,22H,6-7,9,11H2
InChIKeyIWZKRUNVYVFJEM-UHFFFAOYSA-N
MW387.25 g/mol
LogP4.20
Rot. Bonds2

About 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 113089718) has the molecular formula C19H16BrFN2O and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID113089718
Molecular FormulaC19H16BrFN2O
Molecular Weight387.25 g/mol
Exact Mass386.04
IUPAC Name2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCc2[nH]c3cc(F)ccc3c2C1
InChIInChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-17-16(11-23)15-5-4-14(21)10-18(15)22-17/h1-5,8,10,22H,6-7,9,11H2
InChIKeyIWZKRUNVYVFJEM-UHFFFAOYSA-N
XLogP4.20
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 54.20
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

2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112
2-(2-fluorophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089708
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
CID 113089794
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86885933

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 113089718) is 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(Cc1cccc(Br)c1)N1CCc2[nH]c3cc(F)ccc3c2C1.
What is the InChIKey of 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is IWZKRUNVYVFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-17-16(11-23)15-5-4-14(21)10-18(15)22-17/h1-5,8,10,22H,6-7,9,11H2.
What are the key properties of 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 387.25 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 113089718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).