3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine

C18H20ClN3O3 — CID 146499626

IUPAC3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1cnc2[nH]cc(C(OC)c3ccc(Cl)nc3C)c2c1
InChIInChI=1S/C18H20ClN3O3/c1-11-13(4-5-16(19)22-11)17(24-3)15-10-21-18-14(15)8-12(9-20-18)25-7-6-23-2/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21)
InChIKeyHMKGMZLUBKXATI-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.68
Rot. Bonds7

About 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine

3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146499626) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146499626
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1cnc2[nH]cc(C(OC)c3ccc(Cl)nc3C)c2c1
InChIInChI=1S/C18H20ClN3O3/c1-11-13(4-5-16(19)22-11)17(24-3)15-10-21-18-14(15)8-12(9-20-18)25-7-6-23-2/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21)
InChIKeyHMKGMZLUBKXATI-UHFFFAOYSA-N
XLogP3.68
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine (CID 146499626) is 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine is COCCOc1cnc2[nH]cc(C(OC)c3ccc(Cl)nc3C)c2c1.
What is the InChIKey of 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HMKGMZLUBKXATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-13(4-5-16(19)22-11)17(24-3)15-10-21-18-14(15)8-12(9-20-18)25-7-6-23-2/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine?
3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 361.83 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-methyl-3-pyridinyl)-methoxymethyl]-5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146499626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).