[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C25H26N4O3 — CID 45190684

IUPAC[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)c1OC
InChIInChI=1S/C25H26N4O3/c1-15-14-20(28(2)27-15)25(30)29-13-12-17-16-8-5-6-10-19(16)26-22(17)23(29)18-9-7-11-21(31-3)24(18)32-4/h5-11,14,23,26H,12-13H2,1-4H3
InChIKeyXRUFFTSHTSDSEX-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.01
Rot. Bonds4

About [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 45190684) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID45190684
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)c1OC
InChIInChI=1S/C25H26N4O3/c1-15-14-20(28(2)27-15)25(30)29-13-12-17-16-8-5-6-10-19(16)26-22(17)23(29)18-9-7-11-21(31-3)24(18)32-4/h5-11,14,23,26H,12-13H2,1-4H3
InChIKeyXRUFFTSHTSDSEX-UHFFFAOYSA-N
XLogP4.01
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.01
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-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one
CID 45169883
2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 44761897
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45196114
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 44758871
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
CID 45171284
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 50806661
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 45190684) is [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)c1OC.
What is the InChIKey of [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is XRUFFTSHTSDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-14-20(28(2)27-15)25(30)29-13-12-17-16-8-5-6-10-19(16)26-22(17)23(29)18-9-7-11-21(31-3)24(18)32-4/h5-11,14,23,26H,12-13H2,1-4H3.
What are the key properties of [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 430.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 45190684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).