ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate

C22H24N2O2 — CID 16721048

IUPACethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate
SMILESC=CCC(NCc1ccccc1)c1cn(C(=O)OCC)c2ccccc12
InChIInChI=1S/C22H24N2O2/c1-3-10-20(23-15-17-11-6-5-7-12-17)19-16-24(22(25)26-4-2)21-14-9-8-13-18(19)21/h3,5-9,11-14,16,20,23H,1,4,10,15H2,2H3
InChIKeyCDDPWFZMNQIGMN-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.05
Rot. Bonds7

About ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate

ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate (PubChem CID 16721048) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate
PubChem CID16721048
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate
SMILESC=CCC(NCc1ccccc1)c1cn(C(=O)OCC)c2ccccc12
InChIInChI=1S/C22H24N2O2/c1-3-10-20(23-15-17-11-6-5-7-12-17)19-16-24(22(25)26-4-2)21-14-9-8-13-18(19)21/h3,5-9,11-14,16,20,23H,1,4,10,15H2,2H3
InChIKeyCDDPWFZMNQIGMN-UHFFFAOYSA-N
XLogP5.05
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate?
The IUPAC name of ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate (CID 16721048) is ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate is C=CCC(NCc1ccccc1)c1cn(C(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate?
The InChIKey is CDDPWFZMNQIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-3-10-20(23-15-17-11-6-5-7-12-17)19-16-24(22(25)26-4-2)21-14-9-8-13-18(19)21/h3,5-9,11-14,16,20,23H,1,4,10,15H2,2H3.
What are the key properties of ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate?
ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(benzylamino)but-3-enyl]indole-1-carboxylate is sourced from PubChem (CID 16721048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).