sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate

C51H59Br3ClN2NaO14S3 — CID 158279674

About sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate

sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate (PubChem CID 158279674) has the molecular formula C51H59Br3ClN2NaO14S3 and a molecular weight of 1318.39 g/mol. Its IUPAC name is sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate.

Molecular Properties

• Compound Name: sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate
• PubChem CID: 158279674
• Molecular Formula: C51H59Br3ClN2NaO14S3
• Molecular Weight: 1318.39 g/mol
• Exact Mass: 1314.03
• IUPAC Name: sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate
• SMILES: C.C.CCOC(=O)Cc1ccccc1O.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.O=S(=O)(C1CC1)n1ccc2c(Br)cc(CO)cc21.O=S(=O)(Cl)C1CC1.[H-].[Na+]
• InChI: InChI=1S/C13H12BrNO4S.C12H12BrNO3S.C11H9BrO2.C10H12O3.C3H5ClO2S.2CH4.Na.H/c1-19-13(16)8-6-11(14)10-4-5-15(12(10)7-8)20(17,18)9-2-3-9;13-11-5-8(7-15)6-12-10(11)3-4-14(12)18(16,17)9-1-2-9;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;4-7(5,6)3-1-2-3;;;;/h4-7,9H,2-3H2,1H3;3-6,9,15H,1-2,7H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;3H,1-2H2;2*1H4;;/q;;;;;;;+1;-1
• InChIKey: VNWSZXKHRMXQIR-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 231.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.39
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate?

The IUPAC name of sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate (CID 158279674) is sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate.

What is the SMILES notation for sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate?

The canonical SMILES for sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate is C.C.CCOC(=O)Cc1ccccc1O.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.O=S(=O)(C1CC1)n1ccc2c(Br)cc(CO)cc21.O=S(=O)(Cl)C1CC1.[H-].[Na+].

What is the InChIKey of sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate?

The InChIKey is VNWSZXKHRMXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S.C12H12BrNO3S.C11H9BrO2.C10H12O3.C3H5ClO2S.2CH4.Na.H/c1-19-13(16)8-6-11(14)10-4-5-15(12(10)7-8)20(17,18)9-2-3-9;13-11-5-8(7-15)6-12-10(11)3-4-14(12)18(16,17)9-1-2-9;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;4-7(5,6)3-1-2-3;;;;/h4-7,9H,2-3H2,1H3;3-6,9,15H,1-2,7H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;3H,1-2H2;2*1H4;;/q;;;;;;;+1;-1.

What are the key properties of sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate?

sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate has a molecular weight of 1318.39 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate is sourced from PubChem (CID 158279674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).