methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate

C26H33N3O4 — CID 68894902

IUPACmethyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C26H33N3O4/c1-3-32-17-16-29-19-23(21-8-6-12-27-25(21)29)20-10-13-28(14-11-20)15-18-33-24-9-5-4-7-22(24)26(30)31-2/h4-9,12,19-20H,3,10-11,13-18H2,1-2H3
InChIKeyZGGHCYOBUSXZEM-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.12
Rot. Bonds10

About methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate

methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (PubChem CID 68894902) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
PubChem CID68894902
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C26H33N3O4/c1-3-32-17-16-29-19-23(21-8-6-12-27-25(21)29)20-10-13-28(14-11-20)15-18-33-24-9-5-4-7-22(24)26(30)31-2/h4-9,12,19-20H,3,10-11,13-18H2,1-2H3
InChIKeyZGGHCYOBUSXZEM-UHFFFAOYSA-N
XLogP4.12
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (CID 68894902) is methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21.
What is the InChIKey of methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
The InChIKey is ZGGHCYOBUSXZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-32-17-16-29-19-23(21-8-6-12-27-25(21)29)20-10-13-28(14-11-20)15-18-33-24-9-5-4-7-22(24)26(30)31-2/h4-9,12,19-20H,3,10-11,13-18H2,1-2H3.
What are the key properties of methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate?
methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate has a molecular weight of 451.57 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 68894902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).