tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate

C20H22N2O3 — CID 101385624

IUPACtert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C)(O)c2ccccc2)c2cnccc21
InChIInChI=1S/C20H22N2O3/c1-19(2,3)25-18(23)22-13-16(15-12-21-11-10-17(15)22)20(4,24)14-8-6-5-7-9-14/h5-13,24H,1-4H3
InChIKeyYIGDZYNKQQFCPI-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 101385624) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID101385624
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C)(O)c2ccccc2)c2cnccc21
InChIInChI=1S/C20H22N2O3/c1-19(2,3)25-18(23)22-13-16(15-12-21-11-10-17(15)22)20(4,24)14-8-6-5-7-9-14/h5-13,24H,1-4H3
InChIKeyYIGDZYNKQQFCPI-UHFFFAOYSA-N
XLogP4.08
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 130346028
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tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
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CID 163971727
CID 163971727
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
CID 67808595
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 101385624) is tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(C)(O)c2ccccc2)c2cnccc21.
What is the InChIKey of tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is YIGDZYNKQQFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-19(2,3)25-18(23)22-13-16(15-12-21-11-10-17(15)22)20(4,24)14-8-6-5-7-9-14/h5-13,24H,1-4H3.
What are the key properties of tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 101385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).