1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole

C78H59F3N12O — CID 161145266

IUPAC1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole
SMILESCCCCc1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12.COc1ccc(-c2nc(-c3ncc(-c4ccccc4)[nH]3)cc3c2[nH]c2ccccc23)cc1.FC(F)(F)c1ccccc1-c1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C27H17F3N4.C27H20N4O.C24H22N4/c28-27(29,30)20-12-6-4-11-18(20)24-25-19(17-10-5-7-13-21(17)32-25)14-22(33-24)26-31-15-23(34-26)16-8-2-1-3-9-16;1-32-19-13-11-18(12-14-19)25-26-21(20-9-5-6-10-22(20)29-26)15-23(30-25)27-28-16-24(31-27)17-7-3-2-4-8-17;1-2-3-12-20-23-18(17-11-7-8-13-19(17)27-23)14-21(26-20)24-25-15-22(28-24)16-9-5-4-6-10-16/h1-15,32H,(H,31,34);2-16,29H,1H3,(H,28,31);4-11,13-15,27H,2-3,12H2,1H3,(H,25,28)
InChIKeyUNYQOZBKXJOQJN-UHFFFAOYSA-N
MW1237.41 g/mol
LogP20.02
Rot. Bonds12

About 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole

1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole (PubChem CID 161145266) has the molecular formula C78H59F3N12O and a molecular weight of 1237.41 g/mol. Its IUPAC name is 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole
PubChem CID161145266
Molecular FormulaC78H59F3N12O
Molecular Weight1237.41 g/mol
Exact Mass1236.49
IUPAC Name1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole
SMILESCCCCc1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12.COc1ccc(-c2nc(-c3ncc(-c4ccccc4)[nH]3)cc3c2[nH]c2ccccc23)cc1.FC(F)(F)c1ccccc1-c1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C27H17F3N4.C27H20N4O.C24H22N4/c28-27(29,30)20-12-6-4-11-18(20)24-25-19(17-10-5-7-13-21(17)32-25)14-22(33-24)26-31-15-23(34-26)16-8-2-1-3-9-16;1-32-19-13-11-18(12-14-19)25-26-21(20-9-5-6-10-22(20)29-26)15-23(30-25)27-28-16-24(31-27)17-7-3-2-4-8-17;1-2-3-12-20-23-18(17-11-7-8-13-19(17)27-23)14-21(26-20)24-25-15-22(28-24)16-9-5-4-6-10-16/h1-15,32H,(H,31,34);2-16,29H,1H3,(H,28,31);4-11,13-15,27H,2-3,12H2,1H3,(H,25,28)
InChIKeyUNYQOZBKXJOQJN-UHFFFAOYSA-N
XLogP20.02
TPSA181.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.41
LogP ≤ 520.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-methoxy-benzamidine
CID 10094509
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-trifluoromethoxy-benzamidine
CID 44385504
4-[4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 71451911
(1R,3R)-3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030228
(1R,3R)-1-(oxan-4-yl)-3-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030530
(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030531
3-[5-[3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-2-yl]-6-(trifluoromethoxy)-1H-indole
CID 137654547
US9796708, Example 383
CID 90419956
4-[4-[5-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-imidazol-2-yl]-1-piperidyl]-6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413809
4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413863
4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole (CID 161145266) is 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole is CCCCc1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12.COc1ccc(-c2nc(-c3ncc(-c4ccccc4)[nH]3)cc3c2[nH]c2ccccc23)cc1.FC(F)(F)c1ccccc1-c1nc(-c2ncc(-c3ccccc3)[nH]2)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole?
The InChIKey is UNYQOZBKXJOQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N4.C27H20N4O.C24H22N4/c28-27(29,30)20-12-6-4-11-18(20)24-25-19(17-10-5-7-13-21(17)32-25)14-22(33-24)26-31-15-23(34-26)16-8-2-1-3-9-16;1-32-19-13-11-18(12-14-19)25-26-21(20-9-5-6-10-22(20)29-26)15-23(30-25)27-28-16-24(31-27)17-7-3-2-4-8-17;1-2-3-12-20-23-18(17-11-7-8-13-19(17)27-23)14-21(26-20)24-25-15-22(28-24)16-9-5-4-6-10-16/h1-15,32H,(H,31,34);2-16,29H,1H3,(H,28,31);4-11,13-15,27H,2-3,12H2,1H3,(H,25,28).
What are the key properties of 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole?
1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole has a molecular weight of 1237.41 g/mol, XLogP of 20.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 161145266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).