1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C14H16N2O — CID 709639

IUPAC1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
InChIInChI=1S/C14H16N2O/c1-9-3-4-13-11(7-9)12-8-16(10(2)17)6-5-14(12)15-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyKEKBLSZOFATKIT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.38
Rot. Bonds

About 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 709639) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID709639
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
InChIInChI=1S/C14H16N2O/c1-9-3-4-13-11(7-9)12-8-16(10(2)17)6-5-14(12)15-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyKEKBLSZOFATKIT-UHFFFAOYSA-N
XLogP2.38
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.38
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-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 709639) is 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1.
What is the InChIKey of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is KEKBLSZOFATKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-3-4-13-11(7-9)12-8-16(10(2)17)6-5-14(12)15-13/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 228.29 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 709639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).