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

C21H28N2O3 — CID 11485082

IUPAC1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one
SMILESCCCCCC(=O)c1c(OC)ccc2c3c([nH]c12)C(C)N(C(C)=O)CC3
InChIInChI=1S/C21H28N2O3/c1-5-6-7-8-17(25)19-18(26-4)10-9-15-16-11-12-23(14(3)24)13(2)20(16)22-21(15)19/h9-10,13,22H,5-8,11-12H2,1-4H3
InChIKeyXOKMNUXHXRPWOT-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.41
Rot. Bonds6

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

1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one (PubChem CID 11485082) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one
PubChem CID11485082
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one
SMILESCCCCCC(=O)c1c(OC)ccc2c3c([nH]c12)C(C)N(C(C)=O)CC3
InChIInChI=1S/C21H28N2O3/c1-5-6-7-8-17(25)19-18(26-4)10-9-15-16-11-12-23(14(3)24)13(2)20(16)22-21(15)19/h9-10,13,22H,5-8,11-12H2,1-4H3
InChIKeyXOKMNUXHXRPWOT-UHFFFAOYSA-N
XLogP4.41
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)propan-1-one
CID 11197798
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418

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)hexan-1-one?
The IUPAC name of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one (CID 11485082) is 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-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)hexan-1-one?
The canonical SMILES for 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one is CCCCCC(=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)hexan-1-one?
The InChIKey is XOKMNUXHXRPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-6-7-8-17(25)19-18(26-4)10-9-15-16-11-12-23(14(3)24)13(2)20(16)22-21(15)19/h9-10,13,22H,5-8,11-12H2,1-4H3.
What are the key properties of 1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one?
1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one has a molecular weight of 356.47 g/mol, XLogP of 4.41, 6 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)hexan-1-one is sourced from PubChem (CID 11485082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).