3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C21H26N4O — CID 71755341

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C21H26N4O/c1-4-25-15(3)16(14(2)23-25)9-10-21(26)24-12-11-18-17-7-5-6-8-19(17)22-20(18)13-24/h5-8,22H,4,9-13H2,1-3H3
InChIKeyXYDOSULRSMGCCY-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.52
Rot. Bonds4

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 71755341) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID71755341
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C21H26N4O/c1-4-25-15(3)16(14(2)23-25)9-10-21(26)24-12-11-18-17-7-5-6-8-19(17)22-20(18)13-24/h5-8,22H,4,9-13H2,1-3H3
InChIKeyXYDOSULRSMGCCY-UHFFFAOYSA-N
XLogP3.52
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 126437718
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654
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
3-(3-chloro-4-methylphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 24638024
2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 6734862
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 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) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is CCn1nc(C)c(CCC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is XYDOSULRSMGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-4-25-15(3)16(14(2)23-25)9-10-21(26)24-12-11-18-17-7-5-6-8-19(17)22-20(18)13-24/h5-8,22H,4,9-13H2,1-3H3.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 350.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 71755341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).