4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one

C17H13NO4 — CID 54747684

IUPAC4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C17H13NO4/c19-12(7-14-8-13(20)9-17(21)22-14)6-5-11-10-18-16-4-2-1-3-15(11)16/h1-6,8-10,18,20H,7H2/b6-5+
InChIKeyBAXILRIIQYLVBD-AATRIKPKSA-N
MW295.29 g/mol
LogP2.65
Rot. Bonds4

About 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one

4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one (PubChem CID 54747684) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one
PubChem CID54747684
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C17H13NO4/c19-12(7-14-8-13(20)9-17(21)22-14)6-5-11-10-18-16-4-2-1-3-15(11)16/h1-6,8-10,18,20H,7H2/b6-5+
InChIKeyBAXILRIIQYLVBD-AATRIKPKSA-N
XLogP2.65
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 15080381
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
(E)-3-(1H-indol-3-yl)prop-2-enethioamide
CID 119088775
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide
CID 85146314

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one (CID 54747684) is 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one is O=C(/C=C/c1c[nH]c2ccccc12)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one?
The InChIKey is BAXILRIIQYLVBD-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13NO4/c19-12(7-14-8-13(20)9-17(21)22-14)6-5-11-10-18-16-4-2-1-3-15(11)16/h1-6,8-10,18,20H,7H2/b6-5+.
What are the key properties of 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one?
4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one has a molecular weight of 295.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enyl]pyran-2-one is sourced from PubChem (CID 54747684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).