tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C19H22N2O2 — CID 89157133

IUPACtert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C3=C=CC=C3)cc21
InChIInChI=1S/C19H22N2O2/c1-18(2,3)23-17(22)21-12-19(4,5)14-11-20-15(10-16(14)21)13-8-6-7-9-13/h6-8,10-11H,12H2,1-5H3
InChIKeyLTAVFKLCGOZNCT-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 89157133) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID89157133
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C3=C=CC=C3)cc21
InChIInChI=1S/C19H22N2O2/c1-18(2,3)23-17(22)21-12-19(4,5)14-11-20-15(10-16(14)21)13-8-6-7-9-13/h6-8,10-11H,12H2,1-5H3
InChIKeyLTAVFKLCGOZNCT-UHFFFAOYSA-N
XLogP4.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980774
tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980231
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623
tert-butyl 6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980251
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
CID 169332941
tert-butyl (2R,5R)-4-[2-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408000
tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 145146130
3,3-dimethyl-6-(2-methylpropanoyl)-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 70980384
tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-oxopyrrolidin-1-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407905
tert-butyl (2R,5R)-4-[2-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70980573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 89157133) is tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C3=C=CC=C3)cc21.
What is the InChIKey of tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is LTAVFKLCGOZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-18(2,3)23-17(22)21-12-19(4,5)14-11-20-15(10-16(14)21)13-8-6-7-9-13/h6-8,10-11H,12H2,1-5H3.
What are the key properties of tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 89157133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).