1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-

C11H9ClN2O — CID 197964

IUPAC6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESC1CNC(=O)C2=C1C3=C(N2)C=CC(=C3)Cl
InChIInChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
InChIKeyLEAGCIWJKRFYRT-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.30
Rot. Bonds

About 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-

1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro- (PubChem CID 197964) has the molecular formula C11H9ClN2O and a molecular weight of 220.65 g/mol. Its IUPAC name is 6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-
PubChem CID197964
Molecular FormulaC11H9ClN2O
Molecular Weight220.65 g/mol
Exact Mass220.04
IUPAC Name6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESC1CNC(=O)C2=C1C3=C(N2)C=CC(=C3)Cl
InChIInChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
InChIKeyLEAGCIWJKRFYRT-UHFFFAOYSA-N
XLogP2.30
TPSA44.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity284

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.30
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 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-?
The IUPAC name of 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro- (CID 197964) is 6-chloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-?
The canonical SMILES for 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro- is C1CNC(=O)C2=C1C3=C(N2)C=CC(=C3)Cl.
What is the InChIKey of 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-?
The InChIKey is LEAGCIWJKRFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15).
What are the key properties of 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-?
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro- has a molecular weight of 220.65 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro- is sourced from PubChem (CID 197964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).