1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H20N4O — CID 141492953

IUPAC1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)o1
InChIInChI=1S/C21H20N4O/c1-2-14-8-9-18(26-14)20-19-16(15-6-3-4-7-17(15)24-19)10-13-25(20)21-22-11-5-12-23-21/h3-9,11-12,20,24H,2,10,13H2,1H3
InChIKeyPRIWTQXBFIHKNZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.27
Rot. Bonds3

About 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492953) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492953
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)o1
InChIInChI=1S/C21H20N4O/c1-2-14-8-9-18(26-14)20-19-16(15-6-3-4-7-17(15)24-19)10-13-25(20)21-22-11-5-12-23-21/h3-9,11-12,20,24H,2,10,13H2,1H3
InChIKeyPRIWTQXBFIHKNZ-UHFFFAOYSA-N
XLogP4.27
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.27
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

1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492965
1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492989
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97276849
methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 72713436
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11259399
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45174023

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492953) is 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncccn2)o1.
What is the InChIKey of 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PRIWTQXBFIHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-14-8-9-18(26-14)20-19-16(15-6-3-4-7-17(15)24-19)10-13-25(20)21-22-11-5-12-23-21/h3-9,11-12,20,24H,2,10,13H2,1H3.
What are the key properties of 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 344.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).