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

C13H13ClN2O — CID 29133832

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3
InChIKeySHHTZAIHGFNPTK-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.73
Rot. Bonds

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

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 29133832) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID29133832
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3
InChIKeySHHTZAIHGFNPTK-UHFFFAOYSA-N
XLogP2.73
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.73
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-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 29133832) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is SHHTZAIHGFNPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8(17)16-5-4-13-11(7-16)10-6-9(14)2-3-12(10)15-13/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 248.71 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 29133832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).