ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate

C25H24N2O3 — CID 66795318

IUPACethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(-c3ccccc3)cn(CCOCc3ccccc3)c2n1
InChIInChI=1S/C25H24N2O3/c1-2-30-25(28)23-14-13-21-22(20-11-7-4-8-12-20)17-27(24(21)26-23)15-16-29-18-19-9-5-3-6-10-19/h3-14,17H,2,15-16,18H2,1H3
InChIKeyHTRBIGIXTPVAMG-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.10
Rot. Bonds8

About ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate

ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 66795318) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID66795318
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(-c3ccccc3)cn(CCOCc3ccccc3)c2n1
InChIInChI=1S/C25H24N2O3/c1-2-30-25(28)23-14-13-21-22(20-11-7-4-8-12-20)17-27(24(21)26-23)15-16-29-18-19-9-5-3-6-10-19/h3-14,17H,2,15-16,18H2,1H3
InChIKeyHTRBIGIXTPVAMG-UHFFFAOYSA-N
XLogP5.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate (CID 66795318) is ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate is CCOC(=O)c1ccc2c(-c3ccccc3)cn(CCOCc3ccccc3)c2n1.
What is the InChIKey of ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is HTRBIGIXTPVAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-30-25(28)23-14-13-21-22(20-11-7-4-8-12-20)17-27(24(21)26-23)15-16-29-18-19-9-5-3-6-10-19/h3-14,17H,2,15-16,18H2,1H3.
What are the key properties of ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1-(2-phenylmethoxyethyl)pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 66795318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).