tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate

C22H34N2O2 — CID 177040644

IUPACtert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate
SMILESCC(CC/C(=C\C(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,14-15H,8-9,11,13H2,1-7H3,(H,23,24)/b16-14+
InChIKeyHSYBAWUYBOIQJH-JQIJEIRASA-N
MW358.53 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate

tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate (PubChem CID 177040644) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate
PubChem CID177040644
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Nametert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate
SMILESCC(CC/C(=C\C(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,14-15H,8-9,11,13H2,1-7H3,(H,23,24)/b16-14+
InChIKeyHSYBAWUYBOIQJH-JQIJEIRASA-N
XLogP5.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate?
The IUPAC name of tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate (CID 177040644) is tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate.
What is the SMILES notation for tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate?
The canonical SMILES for tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate is CC(CC/C(=C\C(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate?
The InChIKey is HSYBAWUYBOIQJH-JQIJEIRASA-N. The full InChI is InChI=1S/C22H34N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,14-15H,8-9,11,13H2,1-7H3,(H,23,24)/b16-14+.
What are the key properties of tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate?
tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate has a molecular weight of 358.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloct-5-enoate is sourced from PubChem (CID 177040644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).