1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one

C17H22N2O — CID 36804449

IUPAC1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H22N2O/c1-2-3-4-9-17(20)19-11-10-16-14(12-19)13-7-5-6-8-15(13)18-16/h5-8,18H,2-4,9-12H2,1H3
InChIKeyKYWDTYZLTLLHOV-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.63
Rot. Bonds4

About 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one (PubChem CID 36804449) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
PubChem CID36804449
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H22N2O/c1-2-3-4-9-17(20)19-11-10-16-14(12-19)13-7-5-6-8-15(13)18-16/h5-8,18H,2-4,9-12H2,1H3
InChIKeyKYWDTYZLTLLHOV-UHFFFAOYSA-N
XLogP3.63
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
3-(3-chloro-4-methylphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 24638024
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-piperidin-1-ium-1-yl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 6954140

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one?
The IUPAC name of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one (CID 36804449) is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one.
What is the SMILES notation for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one?
The canonical SMILES for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one is CCCCCC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one?
The InChIKey is KYWDTYZLTLLHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-3-4-9-17(20)19-11-10-16-14(12-19)13-7-5-6-8-15(13)18-16/h5-8,18H,2-4,9-12H2,1H3.
What are the key properties of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one?
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one is sourced from PubChem (CID 36804449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).