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

C11H9ClN2O — CID 118799025

IUPAC8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCC=C2c3cccc(Cl)c3NC12
InChIInChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-4,10,14H,5H2,(H,13,15)
InChIKeySXQXFBWPESOCKS-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.65
Rot. Bonds

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

8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 118799025) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID118799025
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCC=C2c3cccc(Cl)c3NC12
InChIInChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-4,10,14H,5H2,(H,13,15)
InChIKeySXQXFBWPESOCKS-UHFFFAOYSA-N
XLogP1.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one (CID 118799025) is 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one is O=C1NCC=C2c3cccc(Cl)c3NC12.
What is the InChIKey of 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is SXQXFBWPESOCKS-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/h1-4,10,14H,5H2,(H,13,15).
What are the key properties of 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one?
8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 220.66 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,9,9a-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 118799025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).