(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate

C18H15BrN2O2 — CID 58512009

IUPAC(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate
SMILESO=C(OC1CCc2[nH]c3nc(Br)ccc3c2C1)c1ccccc1
InChIInChI=1S/C18H15BrN2O2/c19-16-9-7-13-14-10-12(6-8-15(14)20-17(13)21-16)23-18(22)11-4-2-1-3-5-11/h1-5,7,9,12H,6,8,10H2,(H,20,21)
InChIKeyOXNUVSDTWKHCNE-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.04
Rot. Bonds2

About (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate

(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate (PubChem CID 58512009) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate.

Molecular Properties

Compound Name(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate
PubChem CID58512009
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate
SMILESO=C(OC1CCc2[nH]c3nc(Br)ccc3c2C1)c1ccccc1
InChIInChI=1S/C18H15BrN2O2/c19-16-9-7-13-14-10-12(6-8-15(14)20-17(13)21-16)23-18(22)11-4-2-1-3-5-11/h1-5,7,9,12H,6,8,10H2,(H,20,21)
InChIKeyOXNUVSDTWKHCNE-UHFFFAOYSA-N
XLogP4.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate?
The IUPAC name of (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate (CID 58512009) is (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate.
What is the SMILES notation for (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate?
The canonical SMILES for (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate is O=C(OC1CCc2[nH]c3nc(Br)ccc3c2C1)c1ccccc1.
What is the InChIKey of (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate?
The InChIKey is OXNUVSDTWKHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c19-16-9-7-13-14-10-12(6-8-15(14)20-17(13)21-16)23-18(22)11-4-2-1-3-5-11/h1-5,7,9,12H,6,8,10H2,(H,20,21).
What are the key properties of (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate?
(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate has a molecular weight of 371.23 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate is sourced from PubChem (CID 58512009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).