bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C97H104B2Br2N6O21 — CID 159026626

IUPACbis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C4COCCO4)cc3OC)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cccc(B(O)O)c1.COc1cccc(C2COCCO2)c1
InChIInChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C11H14O3.C7H9BO3/c1-39-30-17-25(31-22-41-15-16-42-31)13-14-26(30)29-18-27-28(34(38)40-2)19-35-33(32(27)36-29)37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-13-10-6-8(2-3-9(10)12)11-7-14-4-5-15-11;1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11;1-11-7-4-2-3-6(5-7)8(9)10/h3-14,17-19,31,36H,15-16,20-22H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-3,6,11H,4-5,7H2,1H3;2-4,7,11H,5-6,8H2,1H3;2-5,9-10H,1H3
InChIKeyJUIYEDRSDBFJGT-UHFFFAOYSA-N
MW1871.35 g/mol
LogP14.81
Rot. Bonds24

About bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159026626) has the molecular formula C97H104B2Br2N6O21 and a molecular weight of 1871.35 g/mol. Its IUPAC name is bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namebis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID159026626
Molecular FormulaC97H104B2Br2N6O21
Molecular Weight1871.35 g/mol
Exact Mass1868.58
IUPAC Namebis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C4COCCO4)cc3OC)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cccc(B(O)O)c1.COc1cccc(C2COCCO2)c1
InChIInChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C11H14O3.C7H9BO3/c1-39-30-17-25(31-22-41-15-16-42-31)13-14-26(30)29-18-27-28(34(38)40-2)19-35-33(32(27)36-29)37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-13-10-6-8(2-3-9(10)12)11-7-14-4-5-15-11;1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11;1-11-7-4-2-3-6(5-7)8(9)10/h3-14,17-19,31,36H,15-16,20-22H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-3,6,11H,4-5,7H2,1H3;2-4,7,11H,5-6,8H2,1H3;2-5,9-10H,1H3
InChIKeyJUIYEDRSDBFJGT-UHFFFAOYSA-N
XLogP14.81
TPSA317.35 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.35
LogP ≤ 514.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634405
7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
CID 146634934
ethane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 153601648
2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid
CID 157400665
3-bromo-2-fluorophenol;bis(4-(3-bromo-2-fluorophenoxy)oxane);4-bromooxane;1-[7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 159342576
4-bromo-3-methoxybenzaldehyde;4-bromo-3-methoxybenzonitrile;bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);2-(4-bromo-3-methoxyphenyl)oxirane;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 160976664
4-bromo-3-fluorophenol;bis((2S)-2-[(4-bromo-3-fluorophenoxy)methyl]oxolane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;[(2S)-oxolan-2-yl]methanol
CID 161018321
2-(4-bromo-3-cyclopropyloxyphenyl)-1-methylimidazole;2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 161082875
bis(4-(4-bromo-3-methoxyphenyl)-1-methyltriazole);7-(dibenzylamino)-2-[2-methoxy-4-(1-methyltriazol-4-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1-ethynyl-3-methoxybenzene;4-(3-methoxyphenyl)-1-methyltriazole;4-(3-methoxyphenyl)-2H-triazole
CID 162199371

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159026626) is bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C4COCCO4)cc3OC)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cccc(B(O)O)c1.COc1cccc(C2COCCO2)c1.
What is the InChIKey of bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is JUIYEDRSDBFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C11H14O3.C7H9BO3/c1-39-30-17-25(31-22-41-15-16-42-31)13-14-26(30)29-18-27-28(34(38)40-2)19-35-33(32(27)36-29)37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-13-10-6-8(2-3-9(10)12)11-7-14-4-5-15-11;1-12-10-4-2-3-9(7-10)11-8-13-5-6-14-11;1-11-7-4-2-3-6(5-7)8(9)10/h3-14,17-19,31,36H,15-16,20-22H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-3,6,11H,4-5,7H2,1H3;2-4,7,11H,5-6,8H2,1H3;2-5,9-10H,1H3.
What are the key properties of bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1871.35 g/mol, XLogP of 14.81, 24 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-bromo-3-methoxyphenyl)-1,4-dioxane);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-1,4-dioxane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).