5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene

C26H28BrN3O2 — CID 142862753

IUPAC5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene
SMILESC/C=C(\Cc1[nH]c(-c2c[nH]c3ccc(Br)cc23)nc1-c1ccccc1OC)OC.C=CC
InChIInChI=1S/C23H22BrN3O2.C3H6/c1-4-15(28-2)12-20-22(16-7-5-6-8-21(16)29-3)27-23(26-20)18-13-25-19-10-9-14(24)11-17(18)19;1-3-2/h4-11,13,25H,12H2,1-3H3,(H,26,27);3H,1H2,2H3/b15-4+;
InChIKeyGINZOZSKSBCSDP-HDNKIUSMSA-N
MW494.43 g/mol
LogP7.28
Rot. Bonds6

About 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene

5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene (PubChem CID 142862753) has the molecular formula C26H28BrN3O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene.

Molecular Properties

Compound Name5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene
PubChem CID142862753
Molecular FormulaC26H28BrN3O2
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene
SMILESC/C=C(\Cc1[nH]c(-c2c[nH]c3ccc(Br)cc23)nc1-c1ccccc1OC)OC.C=CC
InChIInChI=1S/C23H22BrN3O2.C3H6/c1-4-15(28-2)12-20-22(16-7-5-6-8-21(16)29-3)27-23(26-20)18-13-25-19-10-9-14(24)11-17(18)19;1-3-2/h4-11,13,25H,12H2,1-3H3,(H,26,27);3H,1H2,2H3/b15-4+;
InChIKeyGINZOZSKSBCSDP-HDNKIUSMSA-N
XLogP7.28
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271257
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168296886
(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
5-[4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]-1H-imidazole
CID 44432380
3-(1-Ethyl-1h-imidazol-5-yl)-5-methoxy-1h-indole
CID 138691338
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471814
2-[3-[(5-bromo-1H-indol-2-yl)methyl]imidazol-4-yl]phenol
CID 142619907
2-[3-[(5-bromo-1H-indol-2-yl)methyl]imidazol-4-yl]-4-fluorophenol
CID 142619921
N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride
CID 45260712
N-[(2-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 56680109
6-bromo-N-(3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 76318470

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene?
The IUPAC name of 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene (CID 142862753) is 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene.
What is the SMILES notation for 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene?
The canonical SMILES for 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene is C/C=C(\Cc1[nH]c(-c2c[nH]c3ccc(Br)cc23)nc1-c1ccccc1OC)OC.C=CC.
What is the InChIKey of 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene?
The InChIKey is GINZOZSKSBCSDP-HDNKIUSMSA-N. The full InChI is InChI=1S/C23H22BrN3O2.C3H6/c1-4-15(28-2)12-20-22(16-7-5-6-8-21(16)29-3)27-23(26-20)18-13-25-19-10-9-14(24)11-17(18)19;1-3-2/h4-11,13,25H,12H2,1-3H3,(H,26,27);3H,1H2,2H3/b15-4+;.
What are the key properties of 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene?
5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene has a molecular weight of 494.43 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[5-[(E)-2-methoxybut-2-enyl]-4-(2-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;prop-1-ene is sourced from PubChem (CID 142862753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).