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

C104H103BBr5N7O20 — CID 160976664

IUPAC4-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
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(C#N)ccc1Br.COc1cc(C2CO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C=O)ccc1Br
InChIInChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C9H9BrO2.C8H6BrNO.C8H7BrO2/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;1-11-8-4-6(9-5-12-9)2-3-7(8)10;2*1-11-8-4-6(5-10)2-3-7(8)9/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;2-4,9H,5H2,1H3;2-4H,1H3;2-5H,1H3
InChIKeySYYRLNYHILZVGO-UHFFFAOYSA-N
MW2181.33 g/mol
LogP20.78
Rot. Bonds25

About 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

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 (PubChem CID 160976664) has the molecular formula C104H103BBr5N7O20 and a molecular weight of 2181.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160976664
Molecular FormulaC104H103BBr5N7O20
Molecular Weight2181.33 g/mol
Exact Mass2175.33
IUPAC Name4-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
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(C#N)ccc1Br.COc1cc(C2CO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C=O)ccc1Br
InChIInChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C9H9BrO2.C8H6BrNO.C8H7BrO2/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;1-11-8-4-6(9-5-12-9)2-3-7(8)10;2*1-11-8-4-6(5-10)2-3-7(8)9/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;2-4,9H,5H2,1H3;2-4H,1H3;2-5H,1H3
InChIKeySYYRLNYHILZVGO-UHFFFAOYSA-N
XLogP20.78
TPSA321.05 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.33
LogP ≤ 520.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 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
ethane;methyl 7-(dibenzylamino)-2-[4-(1,4-dioxan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 153601648
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(C#N)ccc1Br.COc1cc(C2CO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C2COCCO2)ccc1Br.COc1cc(C=O)ccc1Br.
What is the InChIKey of 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?
The InChIKey is SYYRLNYHILZVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5.C23H22BN3O4.2C11H13BrO3.C9H9BrO2.C8H6BrNO.C8H7BrO2/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;1-11-8-4-6(9-5-12-9)2-3-7(8)10;2*1-11-8-4-6(5-10)2-3-7(8)9/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;2-4,9H,5H2,1H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 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?
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 has a molecular weight of 2181.33 g/mol, XLogP of 20.78, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160976664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).