[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid

C18H18BrN3O3 — CID 89387730

IUPAC[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid
SMILESO=C(O)N(CCc1c[nH]c2cc(Br)ccc12)N(O)Cc1ccccc1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-7-16-14(11-20-17(16)10-15)8-9-21(18(23)24)22(25)12-13-4-2-1-3-5-13/h1-7,10-11,20,25H,8-9,12H2,(H,23,24)
InChIKeyWCPMBNYHOGEVTI-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.26
Rot. Bonds6

About [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid

[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid (PubChem CID 89387730) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid
PubChem CID89387730
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid
SMILESO=C(O)N(CCc1c[nH]c2cc(Br)ccc12)N(O)Cc1ccccc1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-7-16-14(11-20-17(16)10-15)8-9-21(18(23)24)22(25)12-13-4-2-1-3-5-13/h1-7,10-11,20,25H,8-9,12H2,(H,23,24)
InChIKeyWCPMBNYHOGEVTI-UHFFFAOYSA-N
XLogP4.26
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889
2-(6-bromo-1H-indol-3-yl)-N-chloroethanamine
CID 88853409
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166911546
N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine
CID 13140995
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-benzyl-N-ethylpropanamide
CID 113121765
N-benzyl-2-(1H-indol-3-yl)-N-methylethanamine;formaldehyde;propane;undecane
CID 143452594
N,N-dibenzyl-2-(5-ethyl-1H-indol-3-yl)ethanamine
CID 175502813
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
2-(3-bromophenyl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]acetamide
CID 113083740

Frequently Asked Questions

What is the IUPAC name of [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid?
The IUPAC name of [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid (CID 89387730) is [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid.
What is the SMILES notation for [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid?
The canonical SMILES for [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid is O=C(O)N(CCc1c[nH]c2cc(Br)ccc12)N(O)Cc1ccccc1.
What is the InChIKey of [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid?
The InChIKey is WCPMBNYHOGEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-15-6-7-16-14(11-20-17(16)10-15)8-9-21(18(23)24)22(25)12-13-4-2-1-3-5-13/h1-7,10-11,20,25H,8-9,12H2,(H,23,24).
What are the key properties of [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid?
[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid has a molecular weight of 404.26 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid is sourced from PubChem (CID 89387730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).