6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C35H39BBr2N2O2 — CID 159028749

IUPAC6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2c(c1)CC=C2.CCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCn1ccc2ccc(Br)cc21
InChIInChI=1S/C16H22BNO2.C10H10BrN.C9H7Br/c1-6-18-10-9-12-7-8-13(11-14(12)18)17-19-15(2,3)16(4,5)20-17;1-2-12-6-5-8-3-4-9(11)7-10(8)12;10-9-5-4-7-2-1-3-8(7)6-9/h7-11H,6H2,1-5H3;3-7H,2H2,1H3;1-2,4-6H,3H2
InChIKeyJUPKBOZTBKMRTI-UHFFFAOYSA-N
MW690.33 g/mol
LogP9.40
Rot. Bonds3

About 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 159028749) has the molecular formula C35H39BBr2N2O2 and a molecular weight of 690.33 g/mol. Its IUPAC name is 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID159028749
Molecular FormulaC35H39BBr2N2O2
Molecular Weight690.33 g/mol
Exact Mass688.15
IUPAC Name6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2c(c1)CC=C2.CCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCn1ccc2ccc(Br)cc21
InChIInChI=1S/C16H22BNO2.C10H10BrN.C9H7Br/c1-6-18-10-9-12-7-8-13(11-14(12)18)17-19-15(2,3)16(4,5)20-17;1-2-12-6-5-8-3-4-9(11)7-10(8)12;10-9-5-4-7-2-1-3-8(7)6-9/h7-11H,6H2,1-5H3;3-7H,2H2,1H3;1-2,4-6H,3H2
InChIKeyJUPKBOZTBKMRTI-UHFFFAOYSA-N
XLogP9.40
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.33
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Bromophenyl)methyl]-3-[[1-[(3-bromophenyl)methyl]indol-3-yl]methyl]indole
CID 15424670
5-Bromo-3-[(5-bromo-1-methylindol-3-yl)methyl]-1-methylindole
CID 44441480
(NE)-N-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]hydroxylamine
CID 118732555
5-Bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole
CID 73353817
5-Bromo-3-[(5-bromo-1-pentylindol-3-yl)-(4-fluorophenyl)methyl]-1-pentylindole
CID 73356897
4-bromo-1-ethyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
CID 157397912
1H-Indole, 3,3'-[(4-bromophenyl)methylene]bis[1-methyl-
CID 10873657
1-Methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 138981274
1-Prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 168333985
6-Bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
CID 171110073
6-Bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1-methylindole
CID 171113298
3,6-Diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
CID 90062650

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 159028749) is 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Brc1ccc2c(c1)CC=C2.CCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is JUPKBOZTBKMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2.C10H10BrN.C9H7Br/c1-6-18-10-9-12-7-8-13(11-14(12)18)17-19-15(2,3)16(4,5)20-17;1-2-12-6-5-8-3-4-9(11)7-10(8)12;10-9-5-4-7-2-1-3-8(7)6-9/h7-11H,6H2,1-5H3;3-7H,2H2,1H3;1-2,4-6H,3H2.
What are the key properties of 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 690.33 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethylindole;6-bromo-1H-indene;1-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 159028749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).