tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate

C25H30N2O6 — CID 69213827

IUPACtert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-20-8-6-5-7-18(20)16-21(27)23(29)26-13-14-32-19-11-9-17(10-12-19)15-22(28)31-4/h5-12,21H,13-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyGJZUXSUBDGWOAW-NRFANRHFSA-N
MW454.52 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 69213827) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID69213827
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nametert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-20-8-6-5-7-18(20)16-21(27)23(29)26-13-14-32-19-11-9-17(10-12-19)15-22(28)31-4/h5-12,21H,13-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyGJZUXSUBDGWOAW-NRFANRHFSA-N
XLogP3.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate (CID 69213827) is tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate is COC(=O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GJZUXSUBDGWOAW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-20-8-6-5-7-18(20)16-21(27)23(29)26-13-14-32-19-11-9-17(10-12-19)15-22(28)31-4/h5-12,21H,13-16H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 69213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).