tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate

C22H22N2O3 — CID 25190810

IUPACtert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(/C=C/C(N)=O)cc2)cc2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-7-5-4-6-17(18)14-19(24)16-11-8-15(9-12-16)10-13-20(23)25/h4-14H,1-3H3,(H2,23,25)/b13-10+
InChIKeyGNZNNFALCSHPDY-JLHYYAGUSA-N
MW362.43 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate (PubChem CID 25190810) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate
PubChem CID25190810
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(/C=C/C(N)=O)cc2)cc2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-7-5-4-6-17(18)14-19(24)16-11-8-15(9-12-16)10-13-20(23)25/h4-14H,1-3H3,(H2,23,25)/b13-10+
InChIKeyGNZNNFALCSHPDY-JLHYYAGUSA-N
XLogP4.59
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate (CID 25190810) is tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(/C=C/C(N)=O)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate?
The InChIKey is GNZNNFALCSHPDY-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-7-5-4-6-17(18)14-19(24)16-11-8-15(9-12-16)10-13-20(23)25/h4-14H,1-3H3,(H2,23,25)/b13-10+.
What are the key properties of tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).