1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C40H46BBrN2O2 — CID 162055126

IUPAC1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC(C)c1ccccc1-c1cccc2[nH]ccc12.CC(C)c1ccccc1Br.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C17H17N.C14H18BNO2.C9H11Br/c1-12(2)13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-18-17;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-7(2)8-5-3-4-6-9(8)10/h3-12,18H,1-2H3;5-9,16H,1-4H3;3-7H,1-2H3
InChIKeyYZBNOLJDZBZAMB-UHFFFAOYSA-N
MW677.54 g/mol
LogP11.00
Rot. Bonds4

About 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 162055126) has the molecular formula C40H46BBrN2O2 and a molecular weight of 677.54 g/mol. Its IUPAC name is 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID162055126
Molecular FormulaC40H46BBrN2O2
Molecular Weight677.54 g/mol
Exact Mass676.28
IUPAC Name1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC(C)c1ccccc1-c1cccc2[nH]ccc12.CC(C)c1ccccc1Br.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C17H17N.C14H18BNO2.C9H11Br/c1-12(2)13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-18-17;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-7(2)8-5-3-4-6-9(8)10/h3-12,18H,1-2H3;5-9,16H,1-4H3;3-7H,1-2H3
InChIKeyYZBNOLJDZBZAMB-UHFFFAOYSA-N
XLogP11.00
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.54
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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

(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
(3R)-4-[6-chloro-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloropyrimidin-4-yl)-3-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 167581075
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
CID 24899129
CID 24899129
2-[2-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 18525792
1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158362901
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 160674054
ethane;4-(3-propan-2-ylphenyl)-1H-indole
CID 156726959
N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine
CID 143565826

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 162055126) is 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC(C)c1ccccc1-c1cccc2[nH]ccc12.CC(C)c1ccccc1Br.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.
What is the InChIKey of 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is YZBNOLJDZBZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N.C14H18BNO2.C9H11Br/c1-12(2)13-6-3-4-7-14(13)15-8-5-9-17-16(15)10-11-18-17;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-7(2)8-5-3-4-6-9(8)10/h3-12,18H,1-2H3;5-9,16H,1-4H3;3-7H,1-2H3.
What are the key properties of 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 677.54 g/mol, XLogP of 11.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 162055126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).