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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Related Compounds

ethyl 3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628687
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 131421085
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
CID 70981716
1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115

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).