1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

C22H22N6O — CID 46968468

IUPAC1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1nnnn1-c1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H22N6O/c1-14-22-19(18-5-3-4-6-20(18)23-22)11-12-27(14)21(29)13-16-7-9-17(10-8-16)28-15(2)24-25-26-28/h3-10,14,23H,11-13H2,1-2H3
InChIKeyYJIWEIHDCOOZLA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.14
Rot. Bonds3

About 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (PubChem CID 46968468) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
PubChem CID46968468
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1nnnn1-c1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H22N6O/c1-14-22-19(18-5-3-4-6-20(18)23-22)11-12-27(14)21(29)13-16-7-9-17(10-8-16)28-15(2)24-25-26-28/h3-10,14,23H,11-13H2,1-2H3
InChIKeyYJIWEIHDCOOZLA-UHFFFAOYSA-N
XLogP3.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
CID 54170461
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
CID 94639268
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 171707759
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 52511257
(1S)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 95195713
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (CID 46968468) is 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is Cc1nnnn1-c1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1.
What is the InChIKey of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The InChIKey is YJIWEIHDCOOZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-22-19(18-5-3-4-6-20(18)23-22)11-12-27(14)21(29)13-16-7-9-17(10-8-16)28-15(2)24-25-26-28/h3-10,14,23H,11-13H2,1-2H3.
What are the key properties of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone has a molecular weight of 386.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 46968468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).