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

C13H14N2O — CID 648697

IUPAC1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C13H14N2O/c1-9(16)15-7-6-13-11(8-15)10-4-2-3-5-12(10)14-13/h2-5,14H,6-8H2,1H3
InChIKeyAHJHXLBVCPEERJ-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.07
Rot. Bonds

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

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 648697) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID648697
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C13H14N2O/c1-9(16)15-7-6-13-11(8-15)10-4-2-3-5-12(10)14-13/h2-5,14H,6-8H2,1H3
InChIKeyAHJHXLBVCPEERJ-UHFFFAOYSA-N
XLogP2.07
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.07
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-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 648697) is 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is AHJHXLBVCPEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9(16)15-7-6-13-11(8-15)10-4-2-3-5-12(10)14-13/h2-5,14H,6-8H2,1H3.
What are the key properties of 1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 214.27 g/mol, XLogP of 2.07, 0 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)ethanone is sourced from PubChem (CID 648697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).