3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole

C48H40BBr2N11O2 — CID 158683610

IUPAC3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole
SMILESBrc1cncnc1.Cc1ccncc1-n1ccc2cc(-c3cncnc3)ccc21.Cc1ccncc1Br.OB(O)c1ccc2[nH]ccc2c1.c1ncc(-c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C18H14N4.C12H9N3.C8H8BNO2.C6H6BrN.C4H3BrN2/c1-13-4-6-19-11-18(13)22-7-5-15-8-14(2-3-17(15)22)16-9-20-12-21-10-16;1-2-12-10(3-4-15-12)5-9(1)11-6-13-8-14-7-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-5-2-3-8-4-6(5)7;5-4-1-6-3-7-2-4/h2-12H,1H3;1-8,15H;1-5,10-12H;2-4H,1H3;1-3H
InChIKeyIFLIEZHAUWUHAJ-UHFFFAOYSA-N
MW973.54 g/mol
LogP9.66
Rot. Bonds4

About 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole

3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole (PubChem CID 158683610) has the molecular formula C48H40BBr2N11O2 and a molecular weight of 973.54 g/mol. Its IUPAC name is 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole.

Molecular Properties

Compound Name3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole
PubChem CID158683610
Molecular FormulaC48H40BBr2N11O2
Molecular Weight973.54 g/mol
Exact Mass971.18
IUPAC Name3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole
SMILESBrc1cncnc1.Cc1ccncc1-n1ccc2cc(-c3cncnc3)ccc21.Cc1ccncc1Br.OB(O)c1ccc2[nH]ccc2c1.c1ncc(-c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C18H14N4.C12H9N3.C8H8BNO2.C6H6BrN.C4H3BrN2/c1-13-4-6-19-11-18(13)22-7-5-15-8-14(2-3-17(15)22)16-9-20-12-21-10-16;1-2-12-10(3-4-15-12)5-9(1)11-6-13-8-14-7-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-5-2-3-8-4-6(5)7;5-4-1-6-3-7-2-4/h2-12H,1H3;1-8,15H;1-5,10-12H;2-4H,1H3;1-3H
InChIKeyIFLIEZHAUWUHAJ-UHFFFAOYSA-N
XLogP9.66
TPSA180.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.54
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-bromo-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;hydrochloride
CID 159092589
3-bromo-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-bromo-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydroindazole;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;hydrochloride
CID 160857203
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 161846400
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;cyclohexen-1-ylboronic acid;bis(1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)
CID 162024744
2-[(2R,6S)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;1-[3-(4,4-difluoropiperidin-1-yl)propyl]-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-pyridin-2-ylpiperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(2-pyridin-2-ylethyl)piperidin-2-yl]-1H-benzimidazole
CID 163439179
N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 155816471
N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
CID 68983296
N-[5-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
CID 68983538
1,2-bis[6-(5-bromo-3-pyridinyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,2-bis[2-(1H-indol-3-yl)ethyl]hydrazine
CID 87729383
5-bromo-2-N-(2,3-dihydro-1H-indol-5-yl)-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine;5-bromo-2-N-(2-methyl-3H-benzimidazol-5-yl)-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine;2-N-(2-methyl-3H-benzimidazol-5-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 87957460
5-[6-[6-[3-[6-[6-(1,2-Dihydropyrido[4,3-b]indol-5-yl)-2-pyridinyl]-2-pyridinyl]-5-[6-(6-pyrido[4,3-b]indol-5-yl-2-pyridinyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-pyridinyl]pyrido[4,3-b]indole
CID 89010547
7-(4-methylpiperazin-1-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 89856194

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole?
The IUPAC name of 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole (CID 158683610) is 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole.
What is the SMILES notation for 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole?
The canonical SMILES for 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole is Brc1cncnc1.Cc1ccncc1-n1ccc2cc(-c3cncnc3)ccc21.Cc1ccncc1Br.OB(O)c1ccc2[nH]ccc2c1.c1ncc(-c2ccc3[nH]ccc3c2)cn1.
What is the InChIKey of 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole?
The InChIKey is IFLIEZHAUWUHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4.C12H9N3.C8H8BNO2.C6H6BrN.C4H3BrN2/c1-13-4-6-19-11-18(13)22-7-5-15-8-14(2-3-17(15)22)16-9-20-12-21-10-16;1-2-12-10(3-4-15-12)5-9(1)11-6-13-8-14-7-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-5-2-3-8-4-6(5)7;5-4-1-6-3-7-2-4/h2-12H,1H3;1-8,15H;1-5,10-12H;2-4H,1H3;1-3H.
What are the key properties of 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole?
3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole has a molecular weight of 973.54 g/mol, XLogP of 9.66, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylpyridine;5-bromopyrimidine;1H-indol-5-ylboronic acid;1-(4-methyl-3-pyridinyl)-5-pyrimidin-5-ylindole;5-pyrimidin-5-yl-1H-indole is sourced from PubChem (CID 158683610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).