tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate

C25H25N3O5 — CID 139191989

IUPACtert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate
SMILESCCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C2=CC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C25H25N3O5/c1-5-27-19-14-10-9-13-17(19)25(22(27)31,26-23(32)33-24(2,3)4)18-15-20(29)28(21(18)30)16-11-7-6-8-12-16/h6-15H,5H2,1-4H3,(H,26,32)/t25-/m0/s1
InChIKeyUEKWQXXOUDWSPM-VWLOTQADSA-N
MW447.49 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate

tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate (PubChem CID 139191989) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate
PubChem CID139191989
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nametert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate
SMILESCCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C2=CC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C25H25N3O5/c1-5-27-19-14-10-9-13-17(19)25(22(27)31,26-23(32)33-24(2,3)4)18-15-20(29)28(21(18)30)16-11-7-6-8-12-16/h6-15H,5H2,1-4H3,(H,26,32)/t25-/m0/s1
InChIKeyUEKWQXXOUDWSPM-VWLOTQADSA-N
XLogP3.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate (CID 139191989) is tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate is CCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C2=CC(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate?
The InChIKey is UEKWQXXOUDWSPM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-5-27-19-14-10-9-13-17(19)25(22(27)31,26-23(32)33-24(2,3)4)18-15-20(29)28(21(18)30)16-11-7-6-8-12-16/h6-15H,5H2,1-4H3,(H,26,32)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate?
tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate has a molecular weight of 447.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 139191989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).