4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C33H35BBr2N2O6S2 — CID 161247791

IUPAC4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1cccc2c1C=CC2.CC1(C)OB(c2cccc3c2ccn3S(C)(=O)=O)OC1(C)C.CS(=O)(=O)n1ccc2c(Br)cccc21
InChIInChI=1S/C15H20BNO4S.C9H8BrNO2S.C9H7Br/c1-14(2)15(3,4)21-16(20-14)12-7-6-8-13-11(12)9-10-17(13)22(5,18)19;1-14(12,13)11-6-5-7-8(10)3-2-4-9(7)11;10-9-6-2-4-7-3-1-5-8(7)9/h6-10H,1-5H3;2-6H,1H3;1-2,4-6H,3H2
InChIKeyVAWCSNCKYKSCPN-UHFFFAOYSA-N
MW790.41 g/mol
LogP6.98
Rot. Bonds3

About 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 161247791) has the molecular formula C33H35BBr2N2O6S2 and a molecular weight of 790.41 g/mol. Its IUPAC name is 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID161247791
Molecular FormulaC33H35BBr2N2O6S2
Molecular Weight790.41 g/mol
Exact Mass788.04
IUPAC Name4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1cccc2c1C=CC2.CC1(C)OB(c2cccc3c2ccn3S(C)(=O)=O)OC1(C)C.CS(=O)(=O)n1ccc2c(Br)cccc21
InChIInChI=1S/C15H20BNO4S.C9H8BrNO2S.C9H7Br/c1-14(2)15(3,4)21-16(20-14)12-7-6-8-13-11(12)9-10-17(13)22(5,18)19;1-14(12,13)11-6-5-7-8(10)3-2-4-9(7)11;10-9-6-2-4-7-3-1-5-8(7)9/h6-10H,1-5H3;2-6H,1H3;1-2,4-6H,3H2
InChIKeyVAWCSNCKYKSCPN-UHFFFAOYSA-N
XLogP6.98
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.41
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
4-Bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 68881297
3-(4-Bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
CID 157086925
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
4-bromo-1H-indole;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157606381
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-(2-methoxyethyl)indole;1-bromo-2-methoxyethane;6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157708507
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-(2-methoxyethyl)indole;1-bromo-2-methoxyethane;6-fluoro-1-(2-methoxyethyl)-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
CID 157920032
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
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane
CID 158488754
6-bromo-1H-indene;6-bromo-1-propan-2-ylindole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 158534274
4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 158543807
1-(Benzenesulfonyl)-4-bromo-3-methylindole;1-(benzenesulfonyl)-4-ethenyl-3-methylindole
CID 158756276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 161247791) is 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Brc1cccc2c1C=CC2.CC1(C)OB(c2cccc3c2ccn3S(C)(=O)=O)OC1(C)C.CS(=O)(=O)n1ccc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is VAWCSNCKYKSCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO4S.C9H8BrNO2S.C9H7Br/c1-14(2)15(3,4)21-16(20-14)12-7-6-8-13-11(12)9-10-17(13)22(5,18)19;1-14(12,13)11-6-5-7-8(10)3-2-4-9(7)11;10-9-6-2-4-7-3-1-5-8(7)9/h6-10H,1-5H3;2-6H,1H3;1-2,4-6H,3H2.
What are the key properties of 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 790.41 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 161247791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).