tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C22H28N2O4 — CID 134916374

IUPACtert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C22H28N2O4/c1-5-27-19(25)12-8-11-17-20-15(14-9-6-7-10-16(14)24-20)13-18(23-17)21(26)28-22(2,3)4/h6-10,12,17-18,23-24H,5,11,13H2,1-4H3/b12-8+/t17-,18+/m0/s1
InChIKeyLWDJGENBSHWWEO-QGWFOHBRSA-N
MW384.48 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 134916374) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID134916374
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C22H28N2O4/c1-5-27-19(25)12-8-11-17-20-15(14-9-6-7-10-16(14)24-20)13-18(23-17)21(26)28-22(2,3)4/h6-10,12,17-18,23-24H,5,11,13H2,1-4H3/b12-8+/t17-,18+/m0/s1
InChIKeyLWDJGENBSHWWEO-QGWFOHBRSA-N
XLogP3.57
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 134916374) is tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21.
What is the InChIKey of tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LWDJGENBSHWWEO-QGWFOHBRSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-27-19(25)12-8-11-17-20-15(14-9-6-7-10-16(14)24-20)13-18(23-17)21(26)28-22(2,3)4/h6-10,12,17-18,23-24H,5,11,13H2,1-4H3/b12-8+/t17-,18+/m0/s1.
What are the key properties of tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 134916374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).