tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

C25H29N3O5 — CID 90670108

IUPACtert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O5/c1-25(2,3)33-24(30)27-19(14-18-15-26-22-7-5-4-6-21(18)22)16-32-20-11-8-17(9-12-20)10-13-23(29)28-31/h4-13,15,19,26,31H,14,16H2,1-3H3,(H,27,30)(H,28,29)/b13-10+/t19-/m0/s1
InChIKeyXALWGKMHTDAXTA-QHSLDKKCSA-N
MW451.52 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 90670108) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID90670108
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O5/c1-25(2,3)33-24(30)27-19(14-18-15-26-22-7-5-4-6-21(18)22)16-32-20-11-8-17(9-12-20)10-13-23(29)28-31/h4-13,15,19,26,31H,14,16H2,1-3H3,(H,27,30)(H,28,29)/b13-10+/t19-/m0/s1
InChIKeyXALWGKMHTDAXTA-QHSLDKKCSA-N
XLogP4.20
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (CID 90670108) is tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is XALWGKMHTDAXTA-QHSLDKKCSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(2,3)33-24(30)27-19(14-18-15-26-22-7-5-4-6-21(18)22)16-32-20-11-8-17(9-12-20)10-13-23(29)28-31/h4-13,15,19,26,31H,14,16H2,1-3H3,(H,27,30)(H,28,29)/b13-10+/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 90670108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).