tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate

C20H20N2O4 — CID 10712970

IUPACtert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2cc(OCc3ccccc3)ncc21
InChIInChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-11-15(12-23)16-9-18(21-10-17(16)22)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyDBRFRRWBEWNHPA-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 10712970) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID10712970
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2cc(OCc3ccccc3)ncc21
InChIInChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-11-15(12-23)16-9-18(21-10-17(16)22)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyDBRFRRWBEWNHPA-UHFFFAOYSA-N
XLogP4.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 18975311
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
CID 163579292
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate (CID 10712970) is tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=O)c2cc(OCc3ccccc3)ncc21.
What is the InChIKey of tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is DBRFRRWBEWNHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-11-15(12-23)16-9-18(21-10-17(16)22)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 10712970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).