6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione

C23H19N3O4 — CID 4969728

IUPAC6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=C(C=Cc1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19N3O4/c27-19(11-10-16-14-24-18-9-5-4-8-17(16)18)20-21(28)25-23(30)26(22(20)29)13-12-15-6-2-1-3-7-15/h1-11,14,24,29H,12-13H2,(H,25,28,30)
InChIKeyCLMRMLPGBLDELJ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.86
Rot. Bonds6

About 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione

6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 4969728) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID4969728
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=C(C=Cc1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19N3O4/c27-19(11-10-16-14-24-18-9-5-4-8-17(16)18)20-21(28)25-23(30)26(22(20)29)13-12-15-6-2-1-3-7-15/h1-11,14,24,29H,12-13H2,(H,25,28,30)
InChIKeyCLMRMLPGBLDELJ-UHFFFAOYSA-N
XLogP2.86
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 4969728) is 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione is O=C(C=Cc1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is CLMRMLPGBLDELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-19(11-10-16-14-24-18-9-5-4-8-17(16)18)20-21(28)25-23(30)26(22(20)29)13-12-15-6-2-1-3-7-15/h1-11,14,24,29H,12-13H2,(H,25,28,30).
What are the key properties of 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione?
6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 401.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[3-(1H-indol-3-yl)prop-2-enoyl]-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).