tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C22H25BrN2O3 — CID 131729799

IUPACtert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C22H25BrN2O3/c1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-14-17(23)9-10-19(16)25/h4-10,14,18H,11-13H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyHWYXQEIZZNNKAI-SFHVURJKSA-N
MW445.36 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 131729799) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID131729799
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Nametert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C22H25BrN2O3/c1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-14-17(23)9-10-19(16)25/h4-10,14,18H,11-13H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyHWYXQEIZZNNKAI-SFHVURJKSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 131729799) is tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HWYXQEIZZNNKAI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-14-17(23)9-10-19(16)25/h4-10,14,18H,11-13H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 445.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 131729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).