3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol

C46H35I2N5O2 — CID 137057978

IUPAC3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol
SMILESCOc1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(C)cc2)cc1.Ic1cccc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2cccc(I)c2)c1
InChIInChI=1S/C23H15I2N3.C23H20N2O2/c24-16-7-3-5-14(11-16)21-22(15-6-4-8-17(25)12-15)28-23(27-21)19-13-26-20-10-2-1-9-18(19)20;1-15-3-5-16(6-4-15)21-22(17-9-13-20(27-2)14-10-17)25-23(24-21)18-7-11-19(26)12-8-18/h1-13,26H,(H,27,28);3-14,26H,1-2H3,(H,24,25)
InChIKeyDKZKHLXIZZNCHI-UHFFFAOYSA-N
MW943.63 g/mol
LogP12.53
Rot. Bonds7

About 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol

3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol (PubChem CID 137057978) has the molecular formula C46H35I2N5O2 and a molecular weight of 943.63 g/mol. Its IUPAC name is 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol.

Molecular Properties

Compound Name3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol
PubChem CID137057978
Molecular FormulaC46H35I2N5O2
Molecular Weight943.63 g/mol
Exact Mass943.09
IUPAC Name3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol
SMILESCOc1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(C)cc2)cc1.Ic1cccc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2cccc(I)c2)c1
InChIInChI=1S/C23H15I2N3.C23H20N2O2/c24-16-7-3-5-14(11-16)21-22(15-6-4-8-17(25)12-15)28-23(27-21)19-13-26-20-10-2-1-9-18(19)20;1-15-3-5-16(6-4-15)21-22(17-9-13-20(27-2)14-10-17)25-23(24-21)18-7-11-19(26)12-8-18/h1-13,26H,(H,27,28);3-14,26H,1-2H3,(H,24,25)
InChIKeyDKZKHLXIZZNCHI-UHFFFAOYSA-N
XLogP12.53
TPSA102.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.63
LogP ≤ 512.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471684
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471769
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471840
6-Benzyloxy-1,1-dibutyl-3-(4-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049745
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-trifluoromethoxy-benzamidine
CID 44385504
4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
CID 127030227
(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)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030229
(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)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127031432

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol?
The IUPAC name of 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol (CID 137057978) is 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol.
What is the SMILES notation for 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol?
The canonical SMILES for 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol is COc1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(C)cc2)cc1.Ic1cccc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2cccc(I)c2)c1.
What is the InChIKey of 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol?
The InChIKey is DKZKHLXIZZNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15I2N3.C23H20N2O2/c24-16-7-3-5-14(11-16)21-22(15-6-4-8-17(25)12-15)28-23(27-21)19-13-26-20-10-2-1-9-18(19)20;1-15-3-5-16(6-4-15)21-22(17-9-13-20(27-2)14-10-17)25-23(24-21)18-7-11-19(26)12-8-18/h1-13,26H,(H,27,28);3-14,26H,1-2H3,(H,24,25).
What are the key properties of 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol?
3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol has a molecular weight of 943.63 g/mol, XLogP of 12.53, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol is sourced from PubChem (CID 137057978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).