3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C17H12ClNO4 — CID 135621905

IUPAC3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)c(=O)o1
InChIInChI=1S/C17H12ClNO4/c1-9-6-15(21)16(17(22)23-9)14(20)5-2-10-8-19-13-4-3-11(18)7-12(10)13/h2-8,19,21H,1H3/b5-2+
InChIKeyGBTIYAARCVCRDD-GORDUTHDSA-N
MW329.74 g/mol
LogP3.68
Rot. Bonds3

About 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135621905) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135621905
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)c(=O)o1
InChIInChI=1S/C17H12ClNO4/c1-9-6-15(21)16(17(22)23-9)14(20)5-2-10-8-19-13-4-3-11(18)7-12(10)13/h2-8,19,21H,1H3/b5-2+
InChIKeyGBTIYAARCVCRDD-GORDUTHDSA-N
XLogP3.68
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135621894
3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
CID 136866903
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
CID 90675766
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
CID 135969026
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135677198
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135621905) is 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is GBTIYAARCVCRDD-GORDUTHDSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-9-6-15(21)16(17(22)23-9)14(20)5-2-10-8-19-13-4-3-11(18)7-12(10)13/h2-8,19,21H,1H3/b5-2+.
What are the key properties of 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 329.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).