(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate

C33H28BBr2N7O9S2 — CID 157391143

IUPAC(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate
SMILESCOC(=O)c1c(C)c(Br)cc2c1N=CC2.COC(=O)c1c(O)c(Br)cc2c1N=CC2.Nc1nnc(S[C@H]2Cc3cc4[nH]cnc4c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H10BN5O4S2.C11H10BrNO2.C10H8BrNO3/c14-11-17-18-12(24-11)23-6-2-4-1-5-8(16-3-15-5)7(10(19)20)9(4)22-13(6)21;1-6-8(12)5-7-3-4-13-10(7)9(6)11(14)15-2;1-15-10(14)7-8-5(2-3-12-8)4-6(11)9(7)13/h1,3,6,21H,2H2,(H2,14,17)(H,15,16)(H,19,20);4-5H,3H2,1-2H3;3-4,13H,2H2,1H3/t6-;;/m0../s1
InChIKeyBMABPXJNKXOCJS-ILKKLZGPSA-N
MW901.38 g/mol
LogP5.81
Rot. Bonds5

About (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate (PubChem CID 157391143) has the molecular formula C33H28BBr2N7O9S2 and a molecular weight of 901.38 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate.

Molecular Properties

Compound Name(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate
PubChem CID157391143
Molecular FormulaC33H28BBr2N7O9S2
Molecular Weight901.38 g/mol
Exact Mass898.98
IUPAC Name(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate
SMILESCOC(=O)c1c(C)c(Br)cc2c1N=CC2.COC(=O)c1c(O)c(Br)cc2c1N=CC2.Nc1nnc(S[C@H]2Cc3cc4[nH]cnc4c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H10BN5O4S2.C11H10BrNO2.C10H8BrNO3/c14-11-17-18-12(24-11)23-6-2-4-1-5-8(16-3-15-5)7(10(19)20)9(4)22-13(6)21;1-6-8(12)5-7-3-4-13-10(7)9(6)11(14)15-2;1-15-10(14)7-8-5(2-3-12-8)4-6(11)9(7)13/h1,3,6,21H,2H2,(H2,14,17)(H,15,16)(H,19,20);4-5H,3H2,1-2H3;3-4,13H,2H2,1H3/t6-;;/m0../s1
InChIKeyBMABPXJNKXOCJS-ILKKLZGPSA-N
XLogP5.81
TPSA244.79 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.38
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate?
The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate (CID 157391143) is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate.
What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate?
The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate is COC(=O)c1c(C)c(Br)cc2c1N=CC2.COC(=O)c1c(O)c(Br)cc2c1N=CC2.Nc1nnc(S[C@H]2Cc3cc4[nH]cnc4c(C(=O)O)c3OB2O)s1.
What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate?
The InChIKey is BMABPXJNKXOCJS-ILKKLZGPSA-N. The full InChI is InChI=1S/C12H10BN5O4S2.C11H10BrNO2.C10H8BrNO3/c14-11-17-18-12(24-11)23-6-2-4-1-5-8(16-3-15-5)7(10(19)20)9(4)22-13(6)21;1-6-8(12)5-7-3-4-13-10(7)9(6)11(14)15-2;1-15-10(14)7-8-5(2-3-12-8)4-6(11)9(7)13/h1,3,6,21H,2H2,(H2,14,17)(H,15,16)(H,19,20);4-5H,3H2,1-2H3;3-4,13H,2H2,1H3/t6-;;/m0../s1.
What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate?
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate has a molecular weight of 901.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-4,6-dihydro-3H-oxaborinino[6,5-f]benzimidazole-9-carboxylic acid;methyl 5-bromo-6-hydroxy-3H-indole-7-carboxylate;methyl 5-bromo-6-methyl-3H-indole-7-carboxylate is sourced from PubChem (CID 157391143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).