1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one

C17H22N2O — CID 113089533

IUPAC1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
SMILESCCCCC(=O)N1CCc2[nH]c3cc(C)ccc3c2C1
InChIInChI=1S/C17H22N2O/c1-3-4-5-17(20)19-9-8-15-14(11-19)13-7-6-12(2)10-16(13)18-15/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeySSSZOAKZHPIUDK-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.55
Rot. Bonds3

About 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one

1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one (PubChem CID 113089533) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
PubChem CID113089533
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
SMILESCCCCC(=O)N1CCc2[nH]c3cc(C)ccc3c2C1
InChIInChI=1S/C17H22N2O/c1-3-4-5-17(20)19-9-8-15-14(11-19)13-7-6-12(2)10-16(13)18-15/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeySSSZOAKZHPIUDK-UHFFFAOYSA-N
XLogP3.55
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one?
The IUPAC name of 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one (CID 113089533) is 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one.
What is the SMILES notation for 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one?
The canonical SMILES for 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one is CCCCC(=O)N1CCc2[nH]c3cc(C)ccc3c2C1.
What is the InChIKey of 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one?
The InChIKey is SSSZOAKZHPIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-4-5-17(20)19-9-8-15-14(11-19)13-7-6-12(2)10-16(13)18-15/h6-7,10,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one?
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one is sourced from PubChem (CID 113089533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).