6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one

C23H29N3O — CID 110207363

IUPAC6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
SMILESCc1ccc(C)n1CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C23H29N3O/c1-17-11-12-18(2)26(17)14-7-3-4-10-23(27)25-15-13-20-19-8-5-6-9-21(19)24-22(20)16-25/h5-6,8-9,11-12,24H,3-4,7,10,13-16H2,1-2H3
InChIKeyRMECATNSDYWWJP-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.73
Rot. Bonds6

About 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one

6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one (PubChem CID 110207363) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one.

Molecular Properties

Compound Name6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
PubChem CID110207363
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
SMILESCc1ccc(C)n1CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C23H29N3O/c1-17-11-12-18(2)26(17)14-7-3-4-10-23(27)25-15-13-20-19-8-5-6-9-21(19)24-22(20)16-25/h5-6,8-9,11-12,24H,3-4,7,10,13-16H2,1-2H3
InChIKeyRMECATNSDYWWJP-UHFFFAOYSA-N
XLogP4.73
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
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

1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 71755341
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29111780

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one?
The IUPAC name of 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one (CID 110207363) is 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one.
What is the SMILES notation for 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one?
The canonical SMILES for 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one is Cc1ccc(C)n1CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one?
The InChIKey is RMECATNSDYWWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-17-11-12-18(2)26(17)14-7-3-4-10-23(27)25-15-13-20-19-8-5-6-9-21(19)24-22(20)16-25/h5-6,8-9,11-12,24H,3-4,7,10,13-16H2,1-2H3.
What are the key properties of 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one?
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one has a molecular weight of 363.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one is sourced from PubChem (CID 110207363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).