3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one

C24H21NO3 — CID 172653630

IUPAC3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
SMILESCCCCn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)c2ccccc21
InChIInChI=1S/C24H21NO3/c1-2-3-14-25-16-18(19-9-5-6-10-21(19)25)12-13-22(26)20-15-17-8-4-7-11-23(17)28-24(20)27/h4-13,15-16H,2-3,14H2,1H3/b13-12+
InChIKeyVUEGAVGQWDHCHN-OUKQBFOZSA-N
MW371.44 g/mol
LogP5.44
Rot. Bonds6

About 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one

3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one (PubChem CID 172653630) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
PubChem CID172653630
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
SMILESCCCCn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)c2ccccc21
InChIInChI=1S/C24H21NO3/c1-2-3-14-25-16-18(19-9-5-6-10-21(19)25)12-13-22(26)20-15-17-8-4-7-11-23(17)28-24(20)27/h4-13,15-16H,2-3,14H2,1H3/b13-12+
InChIKeyVUEGAVGQWDHCHN-OUKQBFOZSA-N
XLogP5.44
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
CID 10693889
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one (CID 172653630) is 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one is CCCCn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)c2ccccc21.
What is the InChIKey of 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is VUEGAVGQWDHCHN-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-3-14-25-16-18(19-9-5-6-10-21(19)25)12-13-22(26)20-15-17-8-4-7-11-23(17)28-24(20)27/h4-13,15-16H,2-3,14H2,1H3/b13-12+.
What are the key properties of 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 371.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 172653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).