1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C120H125BBr2IN13O16 — CID 159681362

About 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159681362) has the molecular formula C120H125BBr2IN13O16 and a molecular weight of 2302.92 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159681362
• Molecular Formula: C120H125BBr2IN13O16
• Molecular Weight: 2302.92 g/mol
• Exact Mass: 2299.69
• IUPAC Name: 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: Brc1ccccc1I.Brc1ccccc1N1CCC2(CC1)OCCO2.C1CC2(CCN1)OCCO2.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccccc3N3CCC4(CC3)OCCO4)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.O=C(O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccccc3N3CCC4(CC3)OCCO4)cc12
• InChI: InChI=1S/C36H36N4O4.C35H34N4O4.C23H22BN3O4.C13H16BrNO2.C7H13NO2.C6H4BrI/c1-42-35(41)30-23-37-34(40(24-26-10-4-2-5-11-26)25-27-12-6-3-7-13-27)33-29(30)22-31(38-33)28-14-8-9-15-32(28)39-18-16-36(17-19-39)43-20-21-44-36;40-34(41)29-22-36-33(39(23-25-9-3-1-4-10-25)24-26-11-5-2-6-12-26)32-28(29)21-30(37-32)27-13-7-8-14-31(27)38-17-15-35(16-18-38)42-19-20-43-35;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;14-11-3-1-2-4-12(11)15-7-5-13(6-8-15)16-9-10-17-13;1-3-8-4-2-7(1)9-5-6-10-7;7-5-3-1-2-4-6(5)8/h2-15,22-23,38H,16-21,24-25H2,1H3;1-14,21-22,37H,15-20,23-24H2,(H,40,41);2-13,26,29-30H,14-15H2,1H3;1-4H,5-10H2;8H,1-6H2;1-4H
• InChIKey: MVFYETIMQUQNBR-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 321.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2302.92
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159681362) is 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is Brc1ccccc1I.Brc1ccccc1N1CCC2(CC1)OCCO2.C1CC2(CCN1)OCCO2.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccccc3N3CCC4(CC3)OCCO4)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.O=C(O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccccc3N3CCC4(CC3)OCCO4)cc12.

What is the InChIKey of 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is MVFYETIMQUQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4.C35H34N4O4.C23H22BN3O4.C13H16BrNO2.C7H13NO2.C6H4BrI/c1-42-35(41)30-23-37-34(40(24-26-10-4-2-5-11-26)25-27-12-6-3-7-13-27)33-29(30)22-31(38-33)28-14-8-9-15-32(28)39-18-16-36(17-19-39)43-20-21-44-36;40-34(41)29-22-36-33(39(23-25-9-3-1-4-10-25)24-26-11-5-2-6-12-26)32-28(29)21-30(37-32)27-13-7-8-14-31(27)38-17-15-35(16-18-38)42-19-20-43-35;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;14-11-3-1-2-4-12(11)15-7-5-13(6-8-15)16-9-10-17-13;1-3-8-4-2-7(1)9-5-6-10-7;7-5-3-1-2-4-6(5)8/h2-15,22-23,38H,16-21,24-25H2,1H3;1-14,21-22,37H,15-20,23-24H2,(H,40,41);2-13,26,29-30H,14-15H2,1H3;1-4H,5-10H2;8H,1-6H2;1-4H.

What are the key properties of 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2302.92 g/mol, XLogP of 21.24, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-iodobenzene;8-(2-bromophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;1,4-dioxa-8-azaspiro[4.5]decane;methyl 7-(dibenzylamino)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159681362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).