5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 — IUPAC name, SMILES, InChIKey & properties

Name: 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 157249805) has the molecular formula C72H73Br3N14O9 and a molecular weight of 1518.18 g/mol. Its IUPAC name is 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 Name	5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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	157249805
Molecular Formula	C72H73Br3N14O9
Molecular Weight	1518.18 g/mol
Exact Mass	1514.32
IUPAC Name	5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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
SMILES	Brc1cnc2[nH]ccc2c1.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
InChI	InChI=1S/C26H28BrN5O4.C21H19BrN4O.C18H21N3O4.C7H5BrN2/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;1-4H,(H,9,10)
InChIKey	AWFBRBJKRYGVCC-UHFFFAOYSA-N
XLogP	15.87
TPSA	276.45 Å²
H-Bond Donors	3
H-Bond Acceptors	18
Rotatable Bonds	18
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.18
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 157249805) is 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 Brc1cnc2[nH]ccc2c1.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-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 AWFBRBJKRYGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O4.C21H19BrN4O.C18H21N3O4.C7H5BrN2/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;1-4H,(H,9,10).

What are the key properties of 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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?

Where does this data come from?

All data for 5-bromo-3-[[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;5-bromo-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 157249805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).