8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole

C43H39BrF4N12 — CID 167596730

IUPAC8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole
SMILESCC1(C)Nc2cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c(F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(F)c2-n2nnnc21.Cc1cccc2c(C3CC3)c[nH]c12
InChIInChI=1S/C21H18F2N6.C12H13N.C10H8BrF2N5/c1-21(2)20-26-27-28-29(20)19-15(25-21)8-14(22)16(17(19)23)12-5-3-4-11-13(10-6-7-10)9-24-18(11)12;1-8-3-2-4-10-11(9-5-6-9)7-13-12(8)10;1-10(2)9-15-16-17-18(9)8-5(14-10)3-4(12)6(11)7(8)13/h3-5,8-10,24-25H,6-7H2,1-2H3;2-4,7,9,13H,5-6H2,1H3;3,14H,1-2H3
InChIKeyJECJVOCQMOYICY-UHFFFAOYSA-N
MW879.76 g/mol
LogP10.34
Rot. Bonds3

About 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole

8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole (PubChem CID 167596730) has the molecular formula C43H39BrF4N12 and a molecular weight of 879.76 g/mol. Its IUPAC name is 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole.

Molecular Properties

Compound Name8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole
PubChem CID167596730
Molecular FormulaC43H39BrF4N12
Molecular Weight879.76 g/mol
Exact Mass878.25
IUPAC Name8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole
SMILESCC1(C)Nc2cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c(F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(F)c2-n2nnnc21.Cc1cccc2c(C3CC3)c[nH]c12
InChIInChI=1S/C21H18F2N6.C12H13N.C10H8BrF2N5/c1-21(2)20-26-27-28-29(20)19-15(25-21)8-14(22)16(17(19)23)12-5-3-4-11-13(10-6-7-10)9-24-18(11)12;1-8-3-2-4-10-11(9-5-6-9)7-13-12(8)10;1-10(2)9-15-16-17-18(9)8-5(14-10)3-4(12)6(11)7(8)13/h3-5,8-10,24-25H,6-7H2,1-2H3;2-4,7,9,13H,5-6H2,1H3;3,14H,1-2H3
InChIKeyJECJVOCQMOYICY-UHFFFAOYSA-N
XLogP10.34
TPSA142.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.76
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole with MolForge

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Related Compounds

8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline
CID 166039523
8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole
CID 167613229
7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-methyl-1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302182
bromomethylcyclopropane;8-[1-(cyclopropylmethyl)-6-fluoroindol-4-yl]-1-ethyl-7-fluoro-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7-fluoro-8-(6-fluoro-1H-indol-4-yl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 157957428
8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane
CID 158118963
8-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]quinoline;9H-carbazole;9-[4-(5-phenyl-4-quinolin-8-yl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 159150663
cyclopropylboronic acid;8-(1-cyclopropylindol-4-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-4-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane
CID 159196986
1-ethyl-7,9-difluoro-4,4-dimethyl-8-(3-prop-1-ynyl-1H-indol-7-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-ethyl-7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;prop-1-yne
CID 160358435

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole?
The IUPAC name of 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole (CID 167596730) is 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole.
What is the SMILES notation for 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole?
The canonical SMILES for 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole is CC1(C)Nc2cc(F)c(-c3cccc4c(C5CC5)c[nH]c34)c(F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(F)c2-n2nnnc21.Cc1cccc2c(C3CC3)c[nH]c12.
What is the InChIKey of 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole?
The InChIKey is JECJVOCQMOYICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6.C12H13N.C10H8BrF2N5/c1-21(2)20-26-27-28-29(20)19-15(25-21)8-14(22)16(17(19)23)12-5-3-4-11-13(10-6-7-10)9-24-18(11)12;1-8-3-2-4-10-11(9-5-6-9)7-13-12(8)10;1-10(2)9-15-16-17-18(9)8-5(14-10)3-4(12)6(11)7(8)13/h3-5,8-10,24-25H,6-7H2,1-2H3;2-4,7,9,13H,5-6H2,1H3;3,14H,1-2H3.
What are the key properties of 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole?
8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole has a molecular weight of 879.76 g/mol, XLogP of 10.34, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole is sourced from PubChem (CID 167596730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).