6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C36H42BBr2N3O2 — CID 157060759

IUPAC6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2cc[nH]c2c1.CCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H24BNO2.C11H12BrN.C8H6BrN/c1-6-10-19-11-9-13-7-8-14(12-15(13)19)18-20-16(2,3)17(4,5)21-18;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h7-9,11-12H,6,10H2,1-5H3;3-5,7-8H,2,6H2,1H3;1-5,10H
InChIKeyABHOMDFFIMRSPJ-UHFFFAOYSA-N
MW719.37 g/mol
LogP10.09
Rot. Bonds5

About 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 157060759) has the molecular formula C36H42BBr2N3O2 and a molecular weight of 719.37 g/mol. Its IUPAC name is 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID157060759
Molecular FormulaC36H42BBr2N3O2
Molecular Weight719.37 g/mol
Exact Mass717.17
IUPAC Name6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2cc[nH]c2c1.CCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H24BNO2.C11H12BrN.C8H6BrN/c1-6-10-19-11-9-13-7-8-14(12-15(13)19)18-20-16(2,3)17(4,5)21-18;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h7-9,11-12H,6,10H2,1-5H3;3-5,7-8H,2,6H2,1H3;1-5,10H
InChIKeyABHOMDFFIMRSPJ-UHFFFAOYSA-N
XLogP10.09
TPSA44.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.37
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-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

6-bromo-3-[5-(6-bromo-1H-indol-3-yl)-1,4-dimethylpiperazin-2-yl]-1H-indole
CID 14467479
2-[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-2-(6-bromo-1H-indol-3-yl)ethanamine
CID 10254385
N-[2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-(1H-indol-3-yl)methyl]-6-bromo-1H-indol-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 44454669
(NE)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 118732554
Dragmacidin B
CID 9935803
Dragmacidin A
CID 11260315
3,3'-((4-Bromophenyl)methylene)bis(1H-indole)
CID 12117240
2,2-Bis(6-Br-3-indolyl)Ethylamine
CID 10862970
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
5-bromo-3-[5-(5-bromo-1-methylindol-3-yl)-1H-pyrrol-2-yl]-1-methylindole
CID 164610179
6-bromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-1-methylpiperazin-2-yl]-1H-indole
CID 11477326
6-bromo-3-(6-bromo-1H-indol-3-yl)-1H-indole
CID 135057751

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 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) is 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Brc1ccc2cc[nH]c2c1.CCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is ABHOMDFFIMRSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO2.C11H12BrN.C8H6BrN/c1-6-10-19-11-9-13-7-8-14(12-15(13)19)18-20-16(2,3)17(4,5)21-18;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h7-9,11-12H,6,10H2,1-5H3;3-5,7-8H,2,6H2,1H3;1-5,10H.
What are the key properties of 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 719.37 g/mol, XLogP of 10.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 157060759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).