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

C36H41BBr2N2O2 — CID 157455883

IUPAC6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1cc2c(cc1Br)CC=C2.Cc1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2ccn(C)c2cc1Br
InChIInChI=1S/C16H22BNO2.C10H10BrN.C10H9Br/c1-11-9-12-7-8-18(6)14(12)10-13(11)17-19-15(2,3)16(4,5)20-17;1-7-5-8-3-4-12(2)10(8)6-9(7)11;1-7-5-8-3-2-4-9(8)6-10(7)11/h7-10H,1-6H3;3-6H,1-2H3;2-3,5-6H,4H2,1H3
InChIKeyBTITXLFSQIXQHF-UHFFFAOYSA-N
MW704.36 g/mol
LogP9.36
Rot. Bonds1

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

6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 157455883) has the molecular formula C36H41BBr2N2O2 and a molecular weight of 704.36 g/mol. Its IUPAC name is 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID157455883
Molecular FormulaC36H41BBr2N2O2
Molecular Weight704.36 g/mol
Exact Mass702.16
IUPAC Name6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1cc2c(cc1Br)CC=C2.Cc1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2ccn(C)c2cc1Br
InChIInChI=1S/C16H22BNO2.C10H10BrN.C10H9Br/c1-11-9-12-7-8-18(6)14(12)10-13(11)17-19-15(2,3)16(4,5)20-17;1-7-5-8-3-4-12(2)10(8)6-9(7)11;1-7-5-8-3-2-4-9(8)6-10(7)11/h7-10H,1-6H3;3-6H,1-2H3;2-3,5-6H,4H2,1H3
InChIKeyBTITXLFSQIXQHF-UHFFFAOYSA-N
XLogP9.36
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.36
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-Phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
CID 123253784
1-[2-[5-Bromo-6-(3-pentylindol-1-yl)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
CID 141063112
4-(3-Bromophenyl)pyridine;ethane;7-phenyl-5,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydrobenzo[c]carbazole
CID 144195951
Ethane;1-phenyl-5-[3-(1-phenylindol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
CID 144941654
4-bromo-5-[(E)-3-(2-bromo-6-methylphenyl)-2-methylprop-2-enyl]-1-methylindole
CID 145185289
9-Bromo-7-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 149607300
(2S)-3-[6-bromo-3-[4-[2-bromo-9-[(2S)-3-hydroxy-2-methylpropyl]carbazol-3-yl]phenyl]indol-1-yl]-2-methylpropan-1-ol
CID 153624390
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
9-[4-(5-Bromo-2-pyridinyl)phenyl]carbazole;2,5-dibromopyridine;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157131577
5-Bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;7,9-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole;5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-7,9-diphenylbenzo[c]carbazole
CID 157217640
9-(4-Bromophenyl)carbazole;4,4,5,5-tetramethyl-2-(3-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane;9-[4-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 157265589

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 157455883) is 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cc1cc2c(cc1Br)CC=C2.Cc1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2ccn(C)c2cc1Br.
What is the InChIKey of 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is BTITXLFSQIXQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2.C10H10BrN.C10H9Br/c1-11-9-12-7-8-18(6)14(12)10-13(11)17-19-15(2,3)16(4,5)20-17;1-7-5-8-3-4-12(2)10(8)6-9(7)11;1-7-5-8-3-2-4-9(8)6-10(7)11/h7-10H,1-6H3;3-6H,1-2H3;2-3,5-6H,4H2,1H3.
What are the key properties of 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 704.36 g/mol, XLogP of 9.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 157455883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).