8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

C11H9ClN2O — CID 4174840

IUPAC8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1c(Cl)cccc21
InChIInChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15)
InChIKeyILCLBYYAGZLAGC-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.11
Rot. Bonds

About 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 4174840) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID4174840
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1c(Cl)cccc21
InChIInChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15)
InChIKeyILCLBYYAGZLAGC-UHFFFAOYSA-N
XLogP2.11
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (CID 4174840) is 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is O=C1NCCc2c1[nH]c1c(Cl)cccc21.
What is the InChIKey of 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is ILCLBYYAGZLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15).
What are the key properties of 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 220.66 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 4174840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).