ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23N3O3 — CID 6622538

IUPACethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-28-21(26)19-17(14-25-13-12-15-8-6-7-11-18(15)25)23-22(27)24-20(19)16-9-4-3-5-10-16/h3-11,20H,2,12-14H2,1H3,(H2,23,24,27)
InChIKeyZIXYQPMKLAKTTQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.92
Rot. Bonds5

About ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6622538) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6622538
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-28-21(26)19-17(14-25-13-12-15-8-6-7-11-18(15)25)23-22(27)24-20(19)16-9-4-3-5-10-16/h3-11,20H,2,12-14H2,1H3,(H2,23,24,27)
InChIKeyZIXYQPMKLAKTTQ-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6622538) is ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZIXYQPMKLAKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-28-21(26)19-17(14-25-13-12-15-8-6-7-11-18(15)25)23-22(27)24-20(19)16-9-4-3-5-10-16/h3-11,20H,2,12-14H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6622538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).