5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

C72H72Br3N14O9+ — CID 157350692

IUPAC5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESBrc1cnc2c(c1)C=[C+]N2.COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C=O)cn2)cn1
InChIInChI=1S/C26H28BrN5O4.C21H19BrN4O.C18H21N3O4.C7H4BrN2/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24;1-27-20-7-4-14(10-24-20)2-5-18-6-3-15(11-23-18)8-16-12-25-21-19(16)9-17(22)13-26-21;1-18(2,3)25-17(23)21(15-7-5-14(12-22)10-19-15)11-13-6-8-16(24-4)20-9-13;8-6-3-5-1-2-9-7(5)10-4-6/h6-14,23H,15H2,1-5H3,(H,30,31);3-4,6-7,9-13H,2,5,8H2,1H3,(H,25,26);5-10,12H,11H2,1-4H3;1,3-4H,(H,9,10)/q;;;+1
InChIKeyBHMMQJAEJUUJLM-UHFFFAOYSA-N
MW1517.17 g/mol
LogP15.58
Rot. Bonds18

About 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (PubChem CID 157350692) has the molecular formula C72H72Br3N14O9+ and a molecular weight of 1517.17 g/mol. Its IUPAC name is 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
PubChem CID157350692
Molecular FormulaC72H72Br3N14O9+
Molecular Weight1517.17 g/mol
Exact Mass1513.32
IUPAC Name5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESBrc1cnc2c(c1)C=[C+]N2.COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C=O)cn2)cn1
InChIInChI=1S/C26H28BrN5O4.C21H19BrN4O.C18H21N3O4.C7H4BrN2/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24;1-27-20-7-4-14(10-24-20)2-5-18-6-3-15(11-23-18)8-16-12-25-21-19(16)9-17(22)13-26-21;1-18(2,3)25-17(23)21(15-7-5-14(12-22)10-19-15)11-13-6-8-16(24-4)20-9-13;8-6-3-5-1-2-9-7(5)10-4-6/h6-14,23H,15H2,1-5H3,(H,30,31);3-4,6-7,9-13H,2,5,8H2,1H3,(H,25,26);5-10,12H,11H2,1-4H3;1,3-4H,(H,9,10)/q;;;+1
InChIKeyBHMMQJAEJUUJLM-UHFFFAOYSA-N
XLogP15.58
TPSA272.69 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms98
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.17
LogP ≤ 515.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The IUPAC name of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (CID 157350692) is 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The canonical SMILES for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is Brc1cnc2c(c1)C=[C+]N2.COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C=O)cn2)cn1.
What is the InChIKey of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The InChIKey is BHMMQJAEJUUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O4.C21H19BrN4O.C18H21N3O4.C7H4BrN2/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24;1-27-20-7-4-14(10-24-20)2-5-18-6-3-15(11-23-18)8-16-12-25-21-19(16)9-17(22)13-26-21;1-18(2,3)25-17(23)21(15-7-5-14(12-22)10-19-15)11-13-6-8-16(24-4)20-9-13;8-6-3-5-1-2-9-7(5)10-4-6/h6-14,23H,15H2,1-5H3,(H,30,31);3-4,6-7,9-13H,2,5,8H2,1H3,(H,25,26);5-10,12H,11H2,1-4H3;1,3-4H,(H,9,10)/q;;;+1.
What are the key properties of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate has a molecular weight of 1517.17 g/mol, XLogP of 15.58, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 157350692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).