3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride

C42H45B2Br2ClF4I2N5O8PS4 — CID 167599894

About 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride

3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride (PubChem CID 167599894) has the molecular formula C42H45B2Br2ClF4I2N5O8PS4 and a molecular weight of 1453.78 g/mol. Its IUPAC name is 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride.

Molecular Properties

• Compound Name: 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride
• PubChem CID: 167599894
• Molecular Formula: C42H45B2Br2ClF4I2N5O8PS4
• Molecular Weight: 1453.78 g/mol
• Exact Mass: 1450.82
• IUPAC Name: 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride
• SMILES: C.CC1(C)OB(c2cn(S(C)(=O)=O)c3c(F)cccc23)OC1(C)C.CS(=O)(=O)Cl.CS(=O)(=O)n1cc(Br)c2cccc(F)c21.Fc1cccc2c(Br)c[nH]c12.Fc1cccc2cc[nH]c12.[NH-][P+](I)=S=BI
• InChI: InChI=1S/C15H19BFNO4S.C9H7BrFNO2S.C8H5BrFN.C8H6FN.CH3ClO2S.CH4.BHI2NPS/c1-14(2)15(3,4)22-16(21-14)11-9-18(23(5,19)20)13-10(11)7-6-8-12(13)17;1-15(13,14)12-5-7(10)6-3-2-4-8(11)9(6)12;9-6-4-11-8-5(6)2-1-3-7(8)10;9-7-3-1-2-6-4-5-10-8(6)7;1-5(2,3)4;;2-1-6-5(3)4/h6-9H,1-5H3;2-5H,1H3;1-4,11H;1-5,10H;1H3;1H4;4H
• InChIKey: JOSLCVNWLQMWPU-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 186.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.78
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride?

The IUPAC name of 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride (CID 167599894) is 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride.

What is the SMILES notation for 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride?

The canonical SMILES for 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride is C.CC1(C)OB(c2cn(S(C)(=O)=O)c3c(F)cccc23)OC1(C)C.CS(=O)(=O)Cl.CS(=O)(=O)n1cc(Br)c2cccc(F)c21.Fc1cccc2c(Br)c[nH]c12.Fc1cccc2cc[nH]c12.[NH-][P+](I)=S=BI.

What is the InChIKey of 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride?

The InChIKey is JOSLCVNWLQMWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO4S.C9H7BrFNO2S.C8H5BrFN.C8H6FN.CH3ClO2S.CH4.BHI2NPS/c1-14(2)15(3,4)22-16(21-14)11-9-18(23(5,19)20)13-10(11)7-6-8-12(13)17;1-15(13,14)12-5-7(10)6-3-2-4-8(11)9(6)12;9-6-4-11-8-5(6)2-1-3-7(8)10;9-7-3-1-2-6-4-5-10-8(6)7;1-5(2,3)4;;2-1-6-5(3)4/h6-9H,1-5H3;2-5H,1H3;1-4,11H;1-5,10H;1H3;1H4;4H.

What are the key properties of 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride?

3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride has a molecular weight of 1453.78 g/mol, XLogP of 13.19, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-7-fluoro-1H-indole;3-bromo-7-fluoro-1-methylsulfonylindole;7-fluoro-1H-indole;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;[iodo-(iodoboranylidene-λ4-sulfanylidene)phosphaniumyl]azanide;methane;methanesulfonyl chloride is sourced from PubChem (CID 167599894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).