1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

C23H22ClN3O — CID 46906361

IUPAC1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H22ClN3O/c1-2-5-21(28)27-11-10-16-17-12-14(24)8-9-20(17)26-22(16)23(27)18-13-25-19-7-4-3-6-15(18)19/h3-4,6-9,12-13,23,25-26H,2,5,10-11H2,1H3
InChIKeyAYAWZIKJMLSOJF-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.58
Rot. Bonds3

About 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 46906361) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
PubChem CID46906361
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H22ClN3O/c1-2-5-21(28)27-11-10-16-17-12-14(24)8-9-20(17)26-22(16)23(27)18-13-25-19-7-4-3-6-15(18)19/h3-4,6-9,12-13,23,25-26H,2,5,10-11H2,1H3
InChIKeyAYAWZIKJMLSOJF-UHFFFAOYSA-N
XLogP5.58
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.58
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 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The IUPAC name of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 46906361) is 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.
What is the SMILES notation for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The canonical SMILES for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The InChIKey is AYAWZIKJMLSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-2-5-21(28)27-11-10-16-17-12-14(24)8-9-20(17)26-22(16)23(27)18-13-25-19-7-4-3-6-15(18)19/h3-4,6-9,12-13,23,25-26H,2,5,10-11H2,1H3.
What are the key properties of 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 391.90 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 46906361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).