2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine

C65H62BrN11O2S — CID 145342026

IUPAC2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
SMILESC=CCn1c(C)nc2ccccc21.CCCn1c(NCc2cn(-c3ccccc3)nc2-c2cccs2)nc2ccccc21.COc1ccc(-c2nc3ccccc3n2C)cc1OC.Cn1c(-c2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C24H23N5S.C16H16N2O2.C14H11BrN2.C11H12N2/c1-2-14-28-21-12-7-6-11-20(21)26-24(28)25-16-18-17-29(19-9-4-3-5-10-19)27-23(18)22-13-8-15-30-22;1-18-13-7-5-4-6-12(13)17-16(18)11-8-9-14(19-2)15(10-11)20-3;1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10;1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h3-13,15,17H,2,14,16H2,1H3,(H,25,26);4-10H,1-3H3;2-9H,1H3;3-7H,1,8H2,2H3
InChIKeyBRZDBUWDPVKNFA-UHFFFAOYSA-N
MW1141.26 g/mol
LogP15.76
Rot. Bonds13

About 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine

2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine (PubChem CID 145342026) has the molecular formula C65H62BrN11O2S and a molecular weight of 1141.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
PubChem CID145342026
Molecular FormulaC65H62BrN11O2S
Molecular Weight1141.26 g/mol
Exact Mass1139.40
IUPAC Name2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
SMILESC=CCn1c(C)nc2ccccc21.CCCn1c(NCc2cn(-c3ccccc3)nc2-c2cccs2)nc2ccccc21.COc1ccc(-c2nc3ccccc3n2C)cc1OC.Cn1c(-c2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C24H23N5S.C16H16N2O2.C14H11BrN2.C11H12N2/c1-2-14-28-21-12-7-6-11-20(21)26-24(28)25-16-18-17-29(19-9-4-3-5-10-19)27-23(18)22-13-8-15-30-22;1-18-13-7-5-4-6-12(13)17-16(18)11-8-9-14(19-2)15(10-11)20-3;1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10;1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h3-13,15,17H,2,14,16H2,1H3,(H,25,26);4-10H,1-3H3;2-9H,1H3;3-7H,1,8H2,2H3
InChIKeyBRZDBUWDPVKNFA-UHFFFAOYSA-N
XLogP15.76
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.26
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4,5-bis(3H-inden-1-yl)-1H-imidazol-2-yl]-5-bromo-1H-indole;3-[4-(3,4-dimethoxyphenyl)-5-phenyl-1H-imidazol-2-yl]-2-methyl-1H-indole;3-(4,5-dithiophen-2-yl-1H-imidazol-2-yl)-1H-indole;4-[2-(2-methyl-1H-indol-3-yl)-4-phenyl-1H-imidazol-5-yl]aniline
CID 158802136
3-[4,5-bis(3H-inden-1-yl)-1H-imidazol-2-yl]-5-bromo-1H-indole;3-[4-(3,4-dimethoxyphenyl)-5-phenyl-1H-imidazol-2-yl]-1H-indole;3-[4-(3,4-dimethoxyphenyl)-5-phenyl-1H-imidazol-2-yl]-2-methyl-1H-indole;3-(4,5-dithiophen-2-yl-1H-imidazol-2-yl)-1H-indole;4-[2-(2-methyl-1H-indol-3-yl)-4-phenyl-1H-imidazol-5-yl]aniline
CID 159988835
2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;1-[(2-fluorophenyl)methyl]-5,6-dimethylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-prop-2-enylbenzimidazol-2-amine;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
CID 162044576
2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;1-[(2-fluorophenyl)methyl]-5,6-dimethylbenzimidazole;bis(N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine)
CID 162240153

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine?
The IUPAC name of 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine (CID 145342026) is 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine.
What is the SMILES notation for 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine?
The canonical SMILES for 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine is C=CCn1c(C)nc2ccccc21.CCCn1c(NCc2cn(-c3ccccc3)nc2-c2cccs2)nc2ccccc21.COc1ccc(-c2nc3ccccc3n2C)cc1OC.Cn1c(-c2cccc(Br)c2)nc2ccccc21.
What is the InChIKey of 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine?
The InChIKey is BRZDBUWDPVKNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S.C16H16N2O2.C14H11BrN2.C11H12N2/c1-2-14-28-21-12-7-6-11-20(21)26-24(28)25-16-18-17-29(19-9-4-3-5-10-19)27-23(18)22-13-8-15-30-22;1-18-13-7-5-4-6-12(13)17-16(18)11-8-9-14(19-2)15(10-11)20-3;1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10;1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h3-13,15,17H,2,14,16H2,1H3,(H,25,26);4-10H,1-3H3;2-9H,1H3;3-7H,1,8H2,2H3.
What are the key properties of 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine?
2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine has a molecular weight of 1141.26 g/mol, XLogP of 15.76, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-methylbenzimidazole;2-(3,4-dimethoxyphenyl)-1-methylbenzimidazole;2-methyl-1-prop-2-enylbenzimidazole;N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine is sourced from PubChem (CID 145342026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).