5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C24H21N3O4 — CID 4893696

IUPAC5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C24H21N3O4/c1-25-22(29)21(23(30)26(2)24(25)31)20(28)13-12-17-15-27(14-16-8-4-3-5-9-16)19-11-7-6-10-18(17)19/h3-13,15,29H,14H2,1-2H3
InChIKeyOPSWZWIQARBCIW-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.69
Rot. Bonds5

About 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4893696) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4893696
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C24H21N3O4/c1-25-22(29)21(23(30)26(2)24(25)31)20(28)13-12-17-15-27(14-16-8-4-3-5-9-16)19-11-7-6-10-18(17)19/h3-13,15,29H,14H2,1-2H3
InChIKeyOPSWZWIQARBCIW-UHFFFAOYSA-N
XLogP2.69
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 4893696) is 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O.
What is the InChIKey of 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is OPSWZWIQARBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-25-22(29)21(23(30)26(2)24(25)31)20(28)13-12-17-15-27(14-16-8-4-3-5-9-16)19-11-7-6-10-18(17)19/h3-13,15,29H,14H2,1-2H3.
What are the key properties of 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 415.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4893696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).