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

C22H27N3O3 — CID 15315177

IUPACtert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,20,23,27H,14-15H2,1-3H3,(H,24,26)
InChIKeyLWEISVLJZREMEW-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.63
Rot. Bonds6

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

tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 15315177) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID15315177
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,20,23,27H,14-15H2,1-3H3,(H,24,26)
InChIKeyLWEISVLJZREMEW-UHFFFAOYSA-N
XLogP4.63
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.63
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-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate (CID 15315177) is tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is LWEISVLJZREMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h4-13,20,23,27H,14-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 4.63, 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-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 15315177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).