1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one

C18H22N2O3 — CID 11197798

IUPAC1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one
SMILESCCC(=O)c1c(OC)ccc2c3c([nH]c12)C(C)N(C(C)=O)CC3
InChIInChI=1S/C18H22N2O3/c1-5-14(22)16-15(23-4)7-6-12-13-8-9-20(11(3)21)10(2)17(13)19-18(12)16/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeyYVVGUZZKWBJHKV-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one

1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one (PubChem CID 11197798) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one
PubChem CID11197798
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one
SMILESCCC(=O)c1c(OC)ccc2c3c([nH]c12)C(C)N(C(C)=O)CC3
InChIInChI=1S/C18H22N2O3/c1-5-14(22)16-15(23-4)7-6-12-13-8-9-20(11(3)21)10(2)17(13)19-18(12)16/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeyYVVGUZZKWBJHKV-UHFFFAOYSA-N
XLogP3.23
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one
CID 11485082
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
N-[5-[1-hydroxy-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]-2-methoxyphenyl]propanamide
CID 46968067
1-(3-fluoro-2,6-dimethoxyphenyl)propan-1-one
CID 14850156
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone
CID 21141433
N-[5-[(1S)-1-hydroxy-2-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-methoxyphenyl]acetamide
CID 124797543
N-[5-[(1R)-1-hydroxy-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-methoxyphenyl]acetamide
CID 51593533
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one?
The IUPAC name of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one (CID 11197798) is 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one.
What is the SMILES notation for 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one?
The canonical SMILES for 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one is CCC(=O)c1c(OC)ccc2c3c([nH]c12)C(C)N(C(C)=O)CC3.
What is the InChIKey of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one?
The InChIKey is YVVGUZZKWBJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-14(22)16-15(23-4)7-6-12-13-8-9-20(11(3)21)10(2)17(13)19-18(12)16/h6-7,10,19H,5,8-9H2,1-4H3.
What are the key properties of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one?
1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one is sourced from PubChem (CID 11197798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).