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

C23H26N4O5S — CID 124838457

IUPACethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C23H26N4O5S/c1-3-32-22(28)20-18(25-23(29)26-21(20)15-7-5-4-6-8-15)13-27-14(2)11-16-12-17(33(24,30)31)9-10-19(16)27/h4-10,12,14,21H,3,11,13H2,1-2H3,(H2,24,30,31)(H2,25,26,29)/t14-,21+/m1/s1
InChIKeyZOJQNSKQCVPBCS-SZNDQCEHSA-N
MW470.55 g/mol
LogP1.96
Rot. Bonds6

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

ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124838457) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID124838457
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nameethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C23H26N4O5S/c1-3-32-22(28)20-18(25-23(29)26-21(20)15-7-5-4-6-8-15)13-27-14(2)11-16-12-17(33(24,30)31)9-10-19(16)27/h4-10,12,14,21H,3,11,13H2,1-2H3,(H2,24,30,31)(H2,25,26,29)/t14-,21+/m1/s1
InChIKeyZOJQNSKQCVPBCS-SZNDQCEHSA-N
XLogP1.96
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947
(2R)-1-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 34918356
(2S)-2-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 40809955
ethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55829685
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl (4S)-6-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51708146
ethyl 6-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
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ethyl (4S)-6-[(5-nitro-2-oxo-1-pyridinyl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124838457) is ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZOJQNSKQCVPBCS-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-3-32-22(28)20-18(25-23(29)26-21(20)15-7-5-4-6-8-15)13-27-14(2)11-16-12-17(33(24,30)31)9-10-19(16)27/h4-10,12,14,21H,3,11,13H2,1-2H3,(H2,24,30,31)(H2,25,26,29)/t14-,21+/m1/s1.
What are the key properties of ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).