4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C76H62BBr2Cl5F5N7O3 — CID 172988242

IUPAC4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESC/C(=N\Nc1ccc(Br)cc1)c1c(F)cccc1Cl.CC(=O)c1c(F)cccc1Cl.CC1(C)OB(c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)OC1(C)C.CCn1nc(C)cc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.Fc1cccc(Cl)c1-c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C20H20BClFNO2.C20H17ClFN3.C14H11BrClFN2.C14H8BrClFN.C8H6ClFO/c1-19(2)20(3,4)26-21(25-19)13-8-9-16-12(10-13)11-17(24-16)18-14(22)6-5-7-15(18)23;1-3-25-19(9-12(2)24-25)13-7-8-17-14(10-13)11-18(23-17)20-15(21)5-4-6-16(20)22;1-9(14-12(16)3-2-4-13(14)17)18-19-11-7-5-10(15)6-8-11;15-9-4-5-12-8(6-9)7-13(18-12)14-10(16)2-1-3-11(14)17;1-5(11)8-6(9)3-2-4-7(8)10/h5-11,24H,1-4H3;4-11,23H,3H2,1-2H3;2-8,19H,1H3;1-7,18H;2-4H,1H3/b;;18-9+;;
InChIKeyBHXDIPGSJSLMSM-QZTCCOJCSA-N
MW1564.25 g/mol
LogP23.90
Rot. Bonds10

About 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 172988242) has the molecular formula C76H62BBr2Cl5F5N7O3 and a molecular weight of 1564.25 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID172988242
Molecular FormulaC76H62BBr2Cl5F5N7O3
Molecular Weight1564.25 g/mol
Exact Mass1559.17
IUPAC Name4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESC/C(=N\Nc1ccc(Br)cc1)c1c(F)cccc1Cl.CC(=O)c1c(F)cccc1Cl.CC1(C)OB(c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)OC1(C)C.CCn1nc(C)cc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.Fc1cccc(Cl)c1-c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C20H20BClFNO2.C20H17ClFN3.C14H11BrClFN2.C14H8BrClFN.C8H6ClFO/c1-19(2)20(3,4)26-21(25-19)13-8-9-16-12(10-13)11-17(24-16)18-14(22)6-5-7-15(18)23;1-3-25-19(9-12(2)24-25)13-7-8-17-14(10-13)11-18(23-17)20-15(21)5-4-6-16(20)22;1-9(14-12(16)3-2-4-13(14)17)18-19-11-7-5-10(15)6-8-11;15-9-4-5-12-8(6-9)7-13(18-12)14-10(16)2-1-3-11(14)17;1-5(11)8-6(9)3-2-4-7(8)10/h5-11,24H,1-4H3;4-11,23H,3H2,1-2H3;2-8,19H,1H3;1-7,18H;2-4H,1H3/b;;18-9+;;
InChIKeyBHXDIPGSJSLMSM-QZTCCOJCSA-N
XLogP23.90
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.25
LogP ≤ 523.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

5-bromo-2-(2,6-difluorophenyl)-1H-indole;2-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 158190243
5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
CID 159883627
4-bromo-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]aniline;5-bromo-2-(2,6-difluorophenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(2,6-difluorophenyl)ethanone;2-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 172954773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 172988242) is 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is C/C(=N\Nc1ccc(Br)cc1)c1c(F)cccc1Cl.CC(=O)c1c(F)cccc1Cl.CC1(C)OB(c2ccc3[nH]c(-c4c(F)cccc4Cl)cc3c2)OC1(C)C.CCn1nc(C)cc1-c1ccc2[nH]c(-c3c(F)cccc3Cl)cc2c1.Fc1cccc(Cl)c1-c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is BHXDIPGSJSLMSM-QZTCCOJCSA-N. The full InChI is InChI=1S/C20H20BClFNO2.C20H17ClFN3.C14H11BrClFN2.C14H8BrClFN.C8H6ClFO/c1-19(2)20(3,4)26-21(25-19)13-8-9-16-12(10-13)11-17(24-16)18-14(22)6-5-7-15(18)23;1-3-25-19(9-12(2)24-25)13-7-8-17-14(10-13)11-18(23-17)20-15(21)5-4-6-16(20)22;1-9(14-12(16)3-2-4-13(14)17)18-19-11-7-5-10(15)6-8-11;15-9-4-5-12-8(6-9)7-13(18-12)14-10(16)2-1-3-11(14)17;1-5(11)8-6(9)3-2-4-7(8)10/h5-11,24H,1-4H3;4-11,23H,3H2,1-2H3;2-8,19H,1H3;1-7,18H;2-4H,1H3/b;;18-9+;;.
What are the key properties of 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1564.25 g/mol, XLogP of 23.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 172988242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).