prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate

C25H26F3N3O4 — CID 102165218

IUPACprop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
SMILESC=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26F3N3O4/c1-3-13-35-23(33)31-15-17(20-16-29-21-12-8-7-11-19(20)21)14-30-22(32)24(34-2,25(26,27)28)18-9-5-4-6-10-18/h3-12,16-17,29H,1,13-15H2,2H3,(H,30,32)(H,31,33)/t17-,24-/m1/s1
InChIKeyJOPDFDDUMIZATI-MZNJEOGPSA-N
MW489.49 g/mol
LogP4.38
Rot. Bonds10

About prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate

prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate (PubChem CID 102165218) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
PubChem CID102165218
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Nameprop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
SMILESC=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26F3N3O4/c1-3-13-35-23(33)31-15-17(20-16-29-21-12-8-7-11-19(20)21)14-30-22(32)24(34-2,25(26,27)28)18-9-5-4-6-10-18/h3-12,16-17,29H,1,13-15H2,2H3,(H,30,32)(H,31,33)/t17-,24-/m1/s1
InChIKeyJOPDFDDUMIZATI-MZNJEOGPSA-N
XLogP4.38
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate (CID 102165218) is prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate is C=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1c[nH]c2ccccc12.
What is the InChIKey of prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The InChIKey is JOPDFDDUMIZATI-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-3-13-35-23(33)31-15-17(20-16-29-21-12-8-7-11-19(20)21)14-30-22(32)24(34-2,25(26,27)28)18-9-5-4-6-10-18/h3-12,16-17,29H,1,13-15H2,2H3,(H,30,32)(H,31,33)/t17-,24-/m1/s1.
What are the key properties of prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate has a molecular weight of 489.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate is sourced from PubChem (CID 102165218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).