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

C47H58Br2N6O9 — CID 158629978

IUPACtert-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
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1.COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H30BrN3O5.C23H28BrN3O4/c1-24(2,3)33-23(29)27-13-21(19-12-26-20-9-7-16(25)10-18(19)20)28(30)14-15-6-8-17(31-4)11-22(15)32-5;1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29);5-12,21,25,29H,13-14H2,1-4H3,(H,26,28)
InChIKeyHZBMIMAWTRIUJG-UHFFFAOYSA-N
MW1010.82 g/mol
LogP10.80
Rot. Bonds15

About 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

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 (PubChem CID 158629978) has the molecular formula C47H58Br2N6O9 and a molecular weight of 1010.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158629978
Molecular FormulaC47H58Br2N6O9
Molecular Weight1010.82 g/mol
Exact Mass1008.26
IUPAC Nametert-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
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1.COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H30BrN3O5.C23H28BrN3O4/c1-24(2,3)33-23(29)27-13-21(19-12-26-20-9-7-16(25)10-18(19)20)28(30)14-15-6-8-17(31-4)11-22(15)32-5;1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29);5-12,21,25,29H,13-14H2,1-4H3,(H,26,28)
InChIKeyHZBMIMAWTRIUJG-UHFFFAOYSA-N
XLogP10.80
TPSA182.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001010.82
LogP ≤ 510.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
CID 121400058
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(2,5-dimethoxyphenyl)methyl]-1H-indole
CID 73352359
[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid
CID 89387585
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]carbamate
CID 118929093
[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 71223546
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
CID 87531492
N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
CID 20509762
methyl (3S)-3-amino-3-(5-bromo-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 171248440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1.COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is HZBMIMAWTRIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O5.C23H28BrN3O4/c1-24(2,3)33-23(29)27-13-21(19-12-26-20-9-7-16(25)10-18(19)20)28(30)14-15-6-8-17(31-4)11-22(15)32-5;1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29);5-12,21,25,29H,13-14H2,1-4H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 1010.82 g/mol, XLogP of 10.80, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).