6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C35H40BBr2N3O2 — CID 158021755

IUPAC6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1ccn2C.Cc1cc(Br)cc2[nH]ccc12.Cc1cc(Br)cc2c1ccn2C
InChIInChI=1S/C16H22BNO2.C10H10BrN.C9H8BrN/c1-11-9-12(10-14-13(11)7-8-18(14)6)17-19-15(2,3)16(4,5)20-17;1-7-5-8(11)6-10-9(7)3-4-12(10)2;1-6-4-7(10)5-9-8(6)2-3-11-9/h7-10H,1-6H3;3-6H,1-2H3;2-5,11H,1H3
InChIKeyFGDKQFLZDYDOBT-UHFFFAOYSA-N
MW705.34 g/mol
LogP9.27
Rot. Bonds1

About 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 158021755) has the molecular formula C35H40BBr2N3O2 and a molecular weight of 705.34 g/mol. Its IUPAC name is 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID158021755
Molecular FormulaC35H40BBr2N3O2
Molecular Weight705.34 g/mol
Exact Mass703.16
IUPAC Name6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1ccn2C.Cc1cc(Br)cc2[nH]ccc12.Cc1cc(Br)cc2c1ccn2C
InChIInChI=1S/C16H22BNO2.C10H10BrN.C9H8BrN/c1-11-9-12(10-14-13(11)7-8-18(14)6)17-19-15(2,3)16(4,5)20-17;1-7-5-8(11)6-10-9(7)3-4-12(10)2;1-6-4-7(10)5-9-8(6)2-3-11-9/h7-10H,1-6H3;3-6H,1-2H3;2-5,11H,1H3
InChIKeyFGDKQFLZDYDOBT-UHFFFAOYSA-N
XLogP9.27
TPSA44.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.34
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole with MolForge

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Related Compounds

N-[(6-bromo-1H-indol-4-yl)methyl]-2,3-dihydro-1H-isoindol-5-amine
CID 177664905
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
3-[(6-bromo-1H-indol-3-yl)-phenylmethyl]-1-methyl-2-phenylindole
CID 166445464
6-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109872
6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole
CID 171114443
5-Bromo-1-methyl-1H,1'H-3,4'-biindole
CID 71323714
(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole
CID 70286440
6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole
CID 70483002
3-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-pyrrolo[2,3-c]carbazole
CID 90183049
6-bromo-1,3-dimethylindole;6-bromo-3-methyl-1H-indole
CID 140298029
6-bromo-1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141039314
5-bromo-3-[4-bromo-2-(5-bromo-1H-indol-3-yl)phenyl]-1H-indole
CID 141108734

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 158021755) is 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1ccn2C.Cc1cc(Br)cc2[nH]ccc12.Cc1cc(Br)cc2c1ccn2C.
What is the InChIKey of 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is FGDKQFLZDYDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2.C10H10BrN.C9H8BrN/c1-11-9-12(10-14-13(11)7-8-18(14)6)17-19-15(2,3)16(4,5)20-17;1-7-5-8(11)6-10-9(7)3-4-12(10)2;1-6-4-7(10)5-9-8(6)2-3-11-9/h7-10H,1-6H3;3-6H,1-2H3;2-5,11H,1H3.
What are the key properties of 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 705.34 g/mol, XLogP of 9.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,4-dimethylindole;6-bromo-4-methyl-1H-indole;1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 158021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).