tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C16H19N3O2 — CID 130346028

IUPACtert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2cnccc21
InChIInChI=1S/C16H19N3O2/c1-15(2,3)21-14(20)19-9-12(16(4,5)10-17)11-8-18-7-6-13(11)19/h6-9H,1-5H3
InChIKeyONIUGEHBZXPKMD-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.62
Rot. Bonds1

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

tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 130346028) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID130346028
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nametert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2cnccc21
InChIInChI=1S/C16H19N3O2/c1-15(2,3)21-14(20)19-9-12(16(4,5)10-17)11-8-18-7-6-13(11)19/h6-9H,1-5H3
InChIKeyONIUGEHBZXPKMD-UHFFFAOYSA-N
XLogP3.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 5-cyano-3-ethylindole-1-carboxylate
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tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
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tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 142704845
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
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tert-butyl N-methyl-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
CID 123197257
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
1-(cyclopropanecarbonyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 130346028) is tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2cnccc21.
What is the InChIKey of tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ONIUGEHBZXPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-15(2,3)21-14(20)19-9-12(16(4,5)10-17)11-8-18-7-6-13(11)19/h6-9H,1-5H3.
What are the key properties of tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 130346028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).