[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone

C24H24N4O2 — CID 50806661

IUPAC[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnn2C)c1
InChIInChI=1S/C24H24N4O2/c1-3-30-17-8-6-7-16(15-17)23-22-19(18-9-4-5-10-20(18)26-22)12-14-28(23)24(29)21-11-13-25-27(21)2/h4-11,13,15,23,26H,3,12,14H2,1-2H3
InChIKeyOXFOXTUYYYAMCI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.09
Rot. Bonds4

About [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone

[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 50806661) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID50806661
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnn2C)c1
InChIInChI=1S/C24H24N4O2/c1-3-30-17-8-6-7-16(15-17)23-22-19(18-9-4-5-10-20(18)26-22)12-14-28(23)24(29)21-11-13-25-27(21)2/h4-11,13,15,23,26H,3,12,14H2,1-2H3
InChIKeyOXFOXTUYYYAMCI-UHFFFAOYSA-N
XLogP4.09
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 46359954
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45174221
furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
CID 1249858
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 5135627
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone (CID 50806661) is [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone is CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnn2C)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is OXFOXTUYYYAMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-30-17-8-6-7-16(15-17)23-22-19(18-9-4-5-10-20(18)26-22)12-14-28(23)24(29)21-11-13-25-27(21)2/h4-11,13,15,23,26H,3,12,14H2,1-2H3.
What are the key properties of [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone?
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 400.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 50806661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).