tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate

C22H26ClN3O3 — CID 54583727

IUPACtert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19/h4-12,20,24,28H,13-14H2,1-3H3,(H,25,27)
InChIKeyTZJNUIXNZSMRGE-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate (PubChem CID 54583727) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate
PubChem CID54583727
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nametert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19/h4-12,20,24,28H,13-14H2,1-3H3,(H,25,27)
InChIKeyTZJNUIXNZSMRGE-UHFFFAOYSA-N
XLogP5.28
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate (CID 54583727) is tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is TZJNUIXNZSMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19/h4-12,20,24,28H,13-14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 415.92 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-chloro-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 54583727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).