N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine

C28H21BrF3N5 — CID 59950807

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine
SMILESCC(NCc1nc2ccccc2[nH]1)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C28H21BrF3N5/c1-15(33-14-27-36-24-4-2-3-5-25(24)37-27)18-12-26(21-13-34-22-9-7-17(29)11-20(21)22)35-23-8-6-16(10-19(18)23)28(30,31)32/h2-13,15,33-34H,14H2,1H3,(H,36,37)
InChIKeyWOPGKERRKSVNNM-UHFFFAOYSA-N
MW564.41 g/mol
LogP7.89
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine (PubChem CID 59950807) has the molecular formula C28H21BrF3N5 and a molecular weight of 564.41 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine
PubChem CID59950807
Molecular FormulaC28H21BrF3N5
Molecular Weight564.41 g/mol
Exact Mass563.09
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine
SMILESCC(NCc1nc2ccccc2[nH]1)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C28H21BrF3N5/c1-15(33-14-27-36-24-4-2-3-5-25(24)37-27)18-12-26(21-13-34-22-9-7-17(29)11-20(21)22)35-23-8-6-16(10-19(18)23)28(30,31)32/h2-13,15,33-34H,14H2,1H3,(H,36,37)
InChIKeyWOPGKERRKSVNNM-UHFFFAOYSA-N
XLogP7.89
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminomethyl-benzyl)-(1H-benzoimidazol-2-ylmethyl)-(5,6,7,8-tetrahydro-quinolin-8-yl)-amine
CID 9887073
N-[[7-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1H-benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11697340
7AH7G4DT2X
CID 56948407
N-(3-bromophenyl)-6-[(dimethylamino)methyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328293
N-(3-bromophenyl)-6-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328295
2-quinolin-8-yl-1H-benzimidazole-6-carboximidamide
CID 22628840
(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 11069321
(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 73348312
1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
CID 164610567
N-(6,8-dibromo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
CID 9913028
9-Ethyl-3-(4-methyl-5-pyridin-2-yl-1H-imidazol-2-yl)-9H-carbazole
CID 10020909
9-Ethyl-3-(1H-imidazo[4,5-c]pyridin-2-yl)-9H-carbazole
CID 10245014

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine (CID 59950807) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine is CC(NCc1nc2ccccc2[nH]1)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine?
The InChIKey is WOPGKERRKSVNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF3N5/c1-15(33-14-27-36-24-4-2-3-5-25(24)37-27)18-12-26(21-13-34-22-9-7-17(29)11-20(21)22)35-23-8-6-16(10-19(18)23)28(30,31)32/h2-13,15,33-34H,14H2,1H3,(H,36,37).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine has a molecular weight of 564.41 g/mol, XLogP of 7.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinolin-4-yl]ethanamine is sourced from PubChem (CID 59950807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).