5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium — IUPAC name, SMILES, InChIKey & properties

Name: 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium

5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium (PubChem CID 159175711) has the molecular formula C84H71Cl4N16O8+ and a molecular weight of 1574.41 g/mol. Its IUPAC name is 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium.

Molecular Properties

Compound Name	5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium
PubChem CID	159175711
Molecular Formula	C84H71Cl4N16O8+
Molecular Weight	1574.41 g/mol
Exact Mass	1571.44
IUPAC Name	5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium
SMILES	C=[O+]c1ccc(CCc2ccc(C=O)cn2)cn1.COc1ccc(CCc2ccc(C(=O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.COc1ccc(CCc2ccc(C(=O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.COc1ccc(CCc2ccc(C(O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.Clc1cnc2[nH]ccc2c1
InChI	InChI=1S/C21H19ClN4O2.2C21H17ClN4O2.C14H13N2O2.C7H5ClN2/c31-28-19-7-3-13(9-24-19)2-5-16-6-4-14(10-23-16)20(27)18-12-26-21-17(18)8-15(22)11-25-21;1-18-14-7-4-11(8-16-14)2-5-13-6-3-12(10-17)9-15-13;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-12,20,27H,2,5H2,1H3,(H,25,26);23-4,6-12H,2,5H2,1H3,(H,25,26);3-4,6-10H,1-2,5H2;1-4H,(H,9,10)/q;;;+1;
InChIKey	KMGCNHJBYGOAEJ-UHFFFAOYSA-N
XLogP	16.31
TPSA	328.27 Å²
H-Bond Donors	5
H-Bond Acceptors	19
Rotatable Bonds	23
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.41
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium?

The IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium (CID 159175711) is 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium.

What is the SMILES notation for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium?

The canonical SMILES for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium is C=[O+]c1ccc(CCc2ccc(C=O)cn2)cn1.COc1ccc(CCc2ccc(C(=O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.COc1ccc(CCc2ccc(C(=O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.COc1ccc(CCc2ccc(C(O)c3c[nH]c4ncc(Cl)cc34)cn2)cn1.Clc1cnc2[nH]ccc2c1.

What is the InChIKey of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium?

The InChIKey is KMGCNHJBYGOAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2.2C21H17ClN4O2.C14H13N2O2.C7H5ClN2/c3*1-28-19-7-3-13(9-24-19)2-5-16-6-4-14(10-23-16)20(27)18-12-26-21-17(18)8-15(22)11-25-21;1-18-14-7-4-11(8-16-14)2-5-13-6-3-12(10-17)9-15-13;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-12,20,27H,2,5H2,1H3,(H,25,26);2*3-4,6-12H,2,5H2,1H3,(H,25,26);3-4,6-10H,1-2,5H2;1-4H,(H,9,10)/q;;;+1;.

What are the key properties of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium?

Where does this data come from?

All data for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);[5-[2-(5-formyl-2-pyridinyl)ethyl]-2-pyridinyl]-methylideneoxidanium is sourced from PubChem (CID 159175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).