1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone

C14H16N2O — CID 24844851

IUPAC1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone
SMILESCC(=O)c1ccc2[nH]c3c(c2c1)CCNC3C
InChIInChI=1S/C14H16N2O/c1-8-14-11(5-6-15-8)12-7-10(9(2)17)3-4-13(12)16-14/h3-4,7-8,15-16H,5-6H2,1-2H3
InChIKeyDDBFBBYKMPREGU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.58
Rot. Bonds1

About 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone

1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone (PubChem CID 24844851) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone
PubChem CID24844851
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone
SMILESCC(=O)c1ccc2[nH]c3c(c2c1)CCNC3C
InChIInChI=1S/C14H16N2O/c1-8-14-11(5-6-15-8)12-7-10(9(2)17)3-4-13(12)16-14/h3-4,7-8,15-16H,5-6H2,1-2H3
InChIKeyDDBFBBYKMPREGU-UHFFFAOYSA-N
XLogP2.58
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
CID 17389654
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
8-acetyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68940885
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
CID 67161719
8-ethyl-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82492828
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone?
The IUPAC name of 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone (CID 24844851) is 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone?
The canonical SMILES for 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone is CC(=O)c1ccc2[nH]c3c(c2c1)CCNC3C.
What is the InChIKey of 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone?
The InChIKey is DDBFBBYKMPREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-8-14-11(5-6-15-8)12-7-10(9(2)17)3-4-13(12)16-14/h3-4,7-8,15-16H,5-6H2,1-2H3.
What are the key properties of 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone?
1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone has a molecular weight of 228.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone is sourced from PubChem (CID 24844851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).