5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole

C41H46N8O4 — CID 159666261

IUPAC5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole
SMILESCCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(C)c3c2c1.CCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(CC)c3c2c1
InChIInChI=1S/C21H24N4O2.C20H22N4O2/c1-5-14-19-15-10-13(12(4)26-7-3)8-9-16(15)23-17(19)11-22-20(14)21-24-18(6-2)25-27-21;1-5-17-23-20(26-24-17)19-11(3)18-14-9-13(12(4)25-6-2)7-8-15(14)22-16(18)10-21-19/h8-12,23H,5-7H2,1-4H3;7-10,12,22H,5-6H2,1-4H3
InChIKeyMTLAULFBYZQMBI-UHFFFAOYSA-N
MW714.87 g/mol
LogP9.72
Rot. Bonds11

About 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole

5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 159666261) has the molecular formula C41H46N8O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole
PubChem CID159666261
Molecular FormulaC41H46N8O4
Molecular Weight714.87 g/mol
Exact Mass714.36
IUPAC Name5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole
SMILESCCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(C)c3c2c1.CCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(CC)c3c2c1
InChIInChI=1S/C21H24N4O2.C20H22N4O2/c1-5-14-19-15-10-13(12(4)26-7-3)8-9-16(15)23-17(19)11-22-20(14)21-24-18(6-2)25-27-21;1-5-17-23-20(26-24-17)19-11(3)18-14-9-13(12(4)25-6-2)7-8-15(14)22-16(18)10-21-19/h8-12,23H,5-7H2,1-4H3;7-10,12,22H,5-6H2,1-4H3
InChIKeyMTLAULFBYZQMBI-UHFFFAOYSA-N
XLogP9.72
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole with MolForge

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Related Compounds

US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 135887081
US8785489, N-[(2-cyanopyridin-4-yl)methyl]-5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1H-imidazole-2-carboxamide
CID 135887134
5-Methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1H-imidazole-2-carboxylic acid 4-pyridylmethyl amide
CID 135887182
US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 135887183
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
CID 136341026
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-2-carboxamide
CID 136341029
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-(pyrimidin-4-ylmethyl)-1H-imidazole-2-carboxamide
CID 136351663
US8785489, ethyl 5-{4-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-5-yl}-1H-indole-2-carboxylate
CID 45377002
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 135887095
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazole-2-carboxamide
CID 135887096
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-imidazole-2-carboxamide
CID 135887108
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole-2-carboxamide
CID 135887109

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole (CID 159666261) is 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole is CCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(C)c3c2c1.CCOC(C)c1ccc2[nH]c3cnc(-c4nc(CC)no4)c(CC)c3c2c1.
What is the InChIKey of 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is MTLAULFBYZQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C20H22N4O2/c1-5-14-19-15-10-13(12(4)26-7-3)8-9-16(15)23-17(19)11-22-20(14)21-24-18(6-2)25-27-21;1-5-17-23-20(26-24-17)19-11(3)18-14-9-13(12(4)25-6-2)7-8-15(14)22-16(18)10-21-19/h8-12,23H,5-7H2,1-4H3;7-10,12,22H,5-6H2,1-4H3.
What are the key properties of 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole?
5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 714.87 g/mol, XLogP of 9.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole;5-[6-(1-ethoxyethyl)-4-methyl-9H-pyrido[3,4-b]indol-3-yl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 159666261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).