3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C27H22N2O3 — CID 6116601

IUPAC3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C27H22N2O3/c30-26(29-25(19-32-27(29)31)21-11-5-2-6-12-21)16-15-22-18-28(17-20-9-3-1-4-10-20)24-14-8-7-13-23(22)24/h1-16,18,25H,17,19H2/b16-15+
InChIKeyLZMYNXHWLOJCFQ-FOCLMDBBSA-N
MW422.48 g/mol
LogP5.42
Rot. Bonds5

About 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 6116601) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID6116601
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C27H22N2O3/c30-26(29-25(19-32-27(29)31)21-11-5-2-6-12-21)16-15-22-18-28(17-20-9-3-1-4-10-20)24-14-8-7-13-23(22)24/h1-16,18,25H,17,19H2/b16-15+
InChIKeyLZMYNXHWLOJCFQ-FOCLMDBBSA-N
XLogP5.42
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696027
3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 175348980
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 167227898
(4R)-4-phenyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68991695
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12002759
3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 166853189
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 6116601) is 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)N1C(=O)OCC1c1ccccc1.
What is the InChIKey of 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LZMYNXHWLOJCFQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-26(29-25(19-32-27(29)31)21-11-5-2-6-12-21)16-15-22-18-28(17-20-9-3-1-4-10-20)24-14-8-7-13-23(22)24/h1-16,18,25H,17,19H2/b16-15+.
What are the key properties of 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 422.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6116601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).