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

C18H15BrN2O — CID 1249789

IUPAC(2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15BrN2O/c19-15-7-3-1-6-14(15)18(22)21-10-9-13-12-5-2-4-8-16(12)20-17(13)11-21/h1-8,20H,9-11H2
InChIKeyQJVYQOKXHZWPCC-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.13
Rot. Bonds1

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

(2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 1249789) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID1249789
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name(2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15BrN2O/c19-15-7-3-1-6-14(15)18(22)21-10-9-13-12-5-2-4-8-16(12)20-17(13)11-21/h1-8,20H,9-11H2
InChIKeyQJVYQOKXHZWPCC-UHFFFAOYSA-N
XLogP4.13
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 1249789) is (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is QJVYQOKXHZWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c19-15-7-3-1-6-14(15)18(22)21-10-9-13-12-5-2-4-8-16(12)20-17(13)11-21/h1-8,20H,9-11H2.
What are the key properties of (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
(2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 355.24 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 1249789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).