phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate

C23H23FN4O4 — CID 158103700

IUPACphenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CCC(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23FN4O4/c24-15-12-16(10-11-21(29)32-17-6-2-1-3-7-17)27(13-15)23(31)26-19-14-28(22(25)30)20-9-5-4-8-18(19)20/h1-9,14-16H,10-13H2,(H2,25,30)(H,26,31)/t15-,16-/m1/s1
InChIKeyFPOPDSCEPCVXBQ-HZPDHXFCSA-N
MW438.46 g/mol
LogP3.90
Rot. Bonds5

About phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate

phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate (PubChem CID 158103700) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate
PubChem CID158103700
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Namephenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CCC(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23FN4O4/c24-15-12-16(10-11-21(29)32-17-6-2-1-3-7-17)27(13-15)23(31)26-19-14-28(22(25)30)20-9-5-4-8-18(19)20/h1-9,14-16H,10-13H2,(H2,25,30)(H,26,31)/t15-,16-/m1/s1
InChIKeyFPOPDSCEPCVXBQ-HZPDHXFCSA-N
XLogP3.90
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate?
The IUPAC name of phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate (CID 158103700) is phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate.
What is the SMILES notation for phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate?
The canonical SMILES for phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate is NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CCC(=O)Oc2ccccc2)c2ccccc21.
What is the InChIKey of phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate?
The InChIKey is FPOPDSCEPCVXBQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-15-12-16(10-11-21(29)32-17-6-2-1-3-7-17)27(13-15)23(31)26-19-14-28(22(25)30)20-9-5-4-8-18(19)20/h1-9,14-16H,10-13H2,(H2,25,30)(H,26,31)/t15-,16-/m1/s1.
What are the key properties of phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate?
phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate has a molecular weight of 438.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(2R,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidin-2-yl]propanoate is sourced from PubChem (CID 158103700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).