2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C19H16BrFN2O — CID 113090112

IUPAC2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-15-16-10-14(21)4-5-17(16)22-18(15)11-23/h1-5,8,10,22H,6-7,9,11H2
InChIKeySERKPZYRHCKBOB-UHFFFAOYSA-N
MW387.25 g/mol
LogP4.20
Rot. Bonds2

About 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 113090112) has the molecular formula C19H16BrFN2O and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
PubChem CID113090112
Molecular FormulaC19H16BrFN2O
Molecular Weight387.25 g/mol
Exact Mass386.04
IUPAC Name2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-15-16-10-14(21)4-5-17(16)22-18(15)11-23/h1-5,8,10,22H,6-7,9,11H2
InChIKeySERKPZYRHCKBOB-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 113090112) is 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is O=C(Cc1cccc(Br)c1)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The InChIKey is SERKPZYRHCKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O/c20-13-3-1-2-12(8-13)9-19(24)23-7-6-15-16-10-14(21)4-5-17(16)22-18(15)11-23/h1-5,8,10,22H,6-7,9,11H2.
What are the key properties of 2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-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-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 113090112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).