tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate

C16H21BrN2O3 — CID 121400058

IUPACtert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
SMILESCCC(c1c[nH]c2ccc(Br)cc12)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrN2O3/c1-5-14(19(21)15(20)22-16(2,3)4)12-9-18-13-7-6-10(17)8-11(12)13/h6-9,14,18,21H,5H2,1-4H3
InChIKeyBSQCJBGFBKRAGH-UHFFFAOYSA-N
MW369.26 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate

tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate (PubChem CID 121400058) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
PubChem CID121400058
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Nametert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
SMILESCCC(c1c[nH]c2ccc(Br)cc12)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrN2O3/c1-5-14(19(21)15(20)22-16(2,3)4)12-9-18-13-7-6-10(17)8-11(12)13/h6-9,14,18,21H,5H2,1-4H3
InChIKeyBSQCJBGFBKRAGH-UHFFFAOYSA-N
XLogP5.01
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-butan-2-yl-1H-indole
CID 106985240
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 171248440
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
CID 158629978
(3R)-3-(5-bromo-1H-indol-3-yl)butan-1-ol
CID 57332046
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
CID 162765729
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(1R)-1-(5-bromo-1H-indol-3-yl)pentan-1-amine
CID 171206282
[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate
CID 11038797
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate
CID 53306848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate (CID 121400058) is tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate is CCC(c1c[nH]c2ccc(Br)cc12)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate?
The InChIKey is BSQCJBGFBKRAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-5-14(19(21)15(20)22-16(2,3)4)12-9-18-13-7-6-10(17)8-11(12)13/h6-9,14,18,21H,5H2,1-4H3.
What are the key properties of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate?
tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate has a molecular weight of 369.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate is sourced from PubChem (CID 121400058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).