ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22ClN3O3 — CID 155927673

IUPACethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-3-30-22(28)18-14(2)25-23(29)26-20(18)19-16-11-7-8-12-17(16)27(21(19)24)13-15-9-5-4-6-10-15/h4-12,20H,3,13H2,1-2H3,(H2,25,26,29)
InChIKeyOKULWFMEYRQZFU-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.53
Rot. Bonds5

About ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155927673) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155927673
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Nameethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-3-30-22(28)18-14(2)25-23(29)26-20(18)19-16-11-7-8-12-17(16)27(21(19)24)13-15-9-5-4-6-10-15/h4-12,20H,3,13H2,1-2H3,(H2,25,26,29)
InChIKeyOKULWFMEYRQZFU-UHFFFAOYSA-N
XLogP4.53
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 21235556
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CID 1104734
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CID 2817097
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CID 6976335
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
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CID 11858750
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 155927673) is ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1c(Cl)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OKULWFMEYRQZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-3-30-22(28)18-14(2)25-23(29)26-20(18)19-16-11-7-8-12-17(16)27(21(19)24)13-15-9-5-4-6-10-15/h4-12,20H,3,13H2,1-2H3,(H2,25,26,29).
What are the key properties of ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 423.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155927673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).