N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide

C20H27N3O2 — CID 51088391

IUPACN-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C
InChIInChI=1S/C20H27N3O2/c1-14-20-17(16-8-5-6-9-18(16)22-20)11-13-23(14)19(25)10-4-3-7-12-21-15(2)24/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H,21,24)
InChIKeyXBKPXFAWQKHBPI-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.31
Rot. Bonds6

About N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide

N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide (PubChem CID 51088391) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
PubChem CID51088391
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C
InChIInChI=1S/C20H27N3O2/c1-14-20-17(16-8-5-6-9-18(16)22-20)11-13-23(14)19(25)10-4-3-7-12-21-15(2)24/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H,21,24)
InChIKeyXBKPXFAWQKHBPI-UHFFFAOYSA-N
XLogP3.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide?
The IUPAC name of N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide (CID 51088391) is N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C.
What is the InChIKey of N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide?
The InChIKey is XBKPXFAWQKHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-20-17(16-8-5-6-9-18(16)22-20)11-13-23(14)19(25)10-4-3-7-12-21-15(2)24/h5-6,8-9,14,22H,3-4,7,10-13H2,1-2H3,(H,21,24).
What are the key properties of N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide?
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide has a molecular weight of 341.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide is sourced from PubChem (CID 51088391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).