1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone

C16H18N2O2 — CID 18717677

IUPAC1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
SMILESCC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(C)=O
InChIInChI=1S/C16H18N2O2/c1-9-16-13(12-6-4-5-7-14(12)17-16)8-15(10(2)19)18(9)11(3)20/h4-7,9,15,17H,8H2,1-3H3
InChIKeyUHTSANFROGWCGU-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.59
Rot. Bonds1

About 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone

1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone (PubChem CID 18717677) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
PubChem CID18717677
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
SMILESCC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(C)=O
InChIInChI=1S/C16H18N2O2/c1-9-16-13(12-6-4-5-7-14(12)17-16)8-15(10(2)19)18(9)11(3)20/h4-7,9,15,17H,8H2,1-3H3
InChIKeyUHTSANFROGWCGU-UHFFFAOYSA-N
XLogP2.59
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 102063245
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
14-hydroxy-10-methyl-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25059735
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone?
The IUPAC name of 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone (CID 18717677) is 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone is CC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(C)=O.
What is the InChIKey of 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone?
The InChIKey is UHTSANFROGWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-9-16-13(12-6-4-5-7-14(12)17-16)8-15(10(2)19)18(9)11(3)20/h4-7,9,15,17H,8H2,1-3H3.
What are the key properties of 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone?
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone has a molecular weight of 270.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone is sourced from PubChem (CID 18717677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).