3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

C110H113Br4N21O17S2 — CID 160620437

About 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (PubChem CID 160620437) has the molecular formula C110H113Br4N21O17S2 and a molecular weight of 2384.99 g/mol. Its IUPAC name is 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.

Molecular Properties

• Compound Name: 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
• PubChem CID: 160620437
• Molecular Formula: C110H113Br4N21O17S2
• Molecular Weight: 2384.99 g/mol
• Exact Mass: 2379.48
• IUPAC Name: 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
• SMILES: BrCCOCCBr.CN1C(=O)C(c2cn(CCOCCBr)c3ncccc23)=C(c2cn(CCOCCBr)c3ncccc23)C1=O.CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCSCCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCNCCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCSCCOCCn1cc2c2cccnc21
• InChI: InChI=1S/C27H27Br2N5O4.C27H27N5O4S.C26H26N6O4.C26H25N5O4S.C4H8Br2O/c1-32-26(35)22(20-16-33(10-14-37-12-6-28)24-18(20)4-2-8-30-24)23(27(32)36)21-17-34(11-15-38-13-7-29)25-19(21)5-3-9-31-25;1-30-26(33)22-20-16-31(24-18(20)4-2-6-28-24)8-10-35-12-14-37-15-13-36-11-9-32-17-21(23(22)27(30)34)19-5-3-7-29-25(19)32;33-25-21-19-15-31(23-17(19)3-1-5-28-23)9-13-35-11-7-27-8-12-36-14-10-32-16-20(22(21)26(34)30-25)18-4-2-6-29-24(18)32;32-25-21-19-15-30(23-17(19)3-1-5-27-23)7-9-34-11-13-36-14-12-35-10-8-31-16-20(22(21)26(33)29-25)18-4-2-6-28-24(18)31;5-1-3-7-4-2-6/h2-5,8-9,16-17H,6-7,10-15H2,1H3;2-7,16-17H,8-15H2,1H3;1-6,15-16,27H,7-14H2,(H,30,33,34);1-6,15-16H,7-14H2,(H,29,32,33);1-4H2
• InChIKey: RGQBASYUCSYUCZ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 404.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.99
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?

The IUPAC name of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (CID 160620437) is 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.

What is the SMILES notation for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?

The canonical SMILES for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is BrCCOCCBr.CN1C(=O)C(c2cn(CCOCCBr)c3ncccc23)=C(c2cn(CCOCCBr)c3ncccc23)C1=O.CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCSCCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCNCCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCSCCOCCn1cc2c2cccnc21.

What is the InChIKey of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?

The InChIKey is RGQBASYUCSYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2N5O4.C27H27N5O4S.C26H26N6O4.C26H25N5O4S.C4H8Br2O/c1-32-26(35)22(20-16-33(10-14-37-12-6-28)24-18(20)4-2-8-30-24)23(27(32)36)21-17-34(11-15-38-13-7-29)25-19(21)5-3-9-31-25;1-30-26(33)22-20-16-31(24-18(20)4-2-6-28-24)8-10-35-12-14-37-15-13-36-11-9-32-17-21(23(22)27(30)34)19-5-3-7-29-25(19)32;33-25-21-19-15-31(23-17(19)3-1-5-28-23)9-13-35-11-7-27-8-12-36-14-10-32-16-20(22(21)26(34)30-25)18-4-2-6-29-24(18)32;32-25-21-19-15-30(23-17(19)3-1-5-27-23)7-9-34-11-13-36-14-12-35-10-8-31-16-20(22(21)26(33)29-25)18-4-2-6-28-24(18)31;5-1-3-7-4-2-6/h2-5,8-9,16-17H,6-7,10-15H2,1H3;2-7,16-17H,8-15H2,1H3;1-6,15-16,27H,7-14H2,(H,30,33,34);1-6,15-16H,7-14H2,(H,29,32,33);1-4H2.

What are the key properties of 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?

3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione has a molecular weight of 2384.99 g/mol, XLogP of 13.31, 16 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis[1-[2-(2-bromoethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrrole-2,5-dione;1-bromo-2-(2-bromoethoxy)ethane;17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4-methyl-17,23-dioxa-20-thia-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is sourced from PubChem (CID 160620437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).