(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate

C22H22N2O4 — CID 25210828

IUPAC(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1cc2cc(OC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2[nH]1
InChIInChI=1S/C22H22N2O4/c1-21(2,3)18-9-13-8-15(11-23-19(13)24-18)28-20(25)22(6-7-22)14-4-5-16-17(10-14)27-12-26-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,24)
InChIKeyIGGAWTQTVYKNRK-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.23
Rot. Bonds3

About (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate

(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate (PubChem CID 25210828) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
PubChem CID25210828
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1cc2cc(OC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2[nH]1
InChIInChI=1S/C22H22N2O4/c1-21(2,3)18-9-13-8-15(11-23-19(13)24-18)28-20(25)22(6-7-22)14-4-5-16-17(10-14)27-12-26-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,24)
InChIKeyIGGAWTQTVYKNRK-UHFFFAOYSA-N
XLogP4.23
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159450367
1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 4827352
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158814505
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
CID 140563005
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-3-nitroso-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129407
N-(6-amino-3-pyridinyl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 70937866
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
CID 71885260
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane
CID 158172112
1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293704
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59129474

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate (CID 25210828) is (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate is CC(C)(C)c1cc2cc(OC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2[nH]1.
What is the InChIKey of (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is IGGAWTQTVYKNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-21(2,3)18-9-13-8-15(11-23-19(13)24-18)28-20(25)22(6-7-22)14-4-5-16-17(10-14)27-12-26-16/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,24).
What are the key properties of (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate?
(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 25210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).