ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25N3O3 — CID 3232557

IUPACethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-3-29-22(27)20-18(14-26-15(2)13-17-11-7-8-12-19(17)26)24-23(28)25-21(20)16-9-5-4-6-10-16/h4-12,15,21H,3,13-14H2,1-2H3,(H2,24,25,28)
InChIKeyUOKGJHDMNLFHTN-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.31
Rot. Bonds5

About ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3232557) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3232557
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-3-29-22(27)20-18(14-26-15(2)13-17-11-7-8-12-19(17)26)24-23(28)25-21(20)16-9-5-4-6-10-16/h4-12,15,21H,3,13-14H2,1-2H3,(H2,24,25,28)
InChIKeyUOKGJHDMNLFHTN-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3232557) is ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UOKGJHDMNLFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-29-22(27)20-18(14-26-15(2)13-17-11-7-8-12-19(17)26)24-23(28)25-21(20)16-9-5-4-6-10-16/h4-12,15,21H,3,13-14H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3232557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).