[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate

C22H22N2O3 — CID 55442176

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H22N2O3/c1-3-13-23-21(25)16(2)27-22(26)19-15-24(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h3-12,15-16H,1,13-14H2,2H3,(H,23,25)
InChIKeyLRDFYZIZWVGVDK-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds7

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate (PubChem CID 55442176) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate
PubChem CID55442176
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H22N2O3/c1-3-13-23-21(25)16(2)27-22(26)19-15-24(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h3-12,15-16H,1,13-14H2,2H3,(H,23,25)
InChIKeyLRDFYZIZWVGVDK-UHFFFAOYSA-N
XLogP3.54
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-ethylindole-3-carboxylate
CID 24520194
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
N-(2-anilino-2-oxoethyl)-1-benzyl-N-methylindole-3-carboxamide
CID 46418266
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 46640535
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
1-benzyl-N-methyl-N-phenylindole-3-carboxamide
CID 26719094
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate
CID 95143353
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate (CID 55442176) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate is C=CCNC(=O)C(C)OC(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate?
The InChIKey is LRDFYZIZWVGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-13-23-21(25)16(2)27-22(26)19-15-24(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h3-12,15-16H,1,13-14H2,2H3,(H,23,25).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate is sourced from PubChem (CID 55442176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).