tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate

C24H30BrN3O5 — CID 25005714

IUPACtert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1
InChIInChI=1S/C24H30BrN3O5/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/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29)
InChIKeyMIKWTJWZQGEBGX-UHFFFAOYSA-N
MW520.42 g/mol
LogP5.40
Rot. Bonds8

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-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate (PubChem CID 25005714) has the molecular formula C24H30BrN3O5 and a molecular weight of 520.42 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate
PubChem CID25005714
Molecular FormulaC24H30BrN3O5
Molecular Weight520.42 g/mol
Exact Mass519.14
IUPAC Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1
InChIInChI=1S/C24H30BrN3O5/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/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29)
InChIKeyMIKWTJWZQGEBGX-UHFFFAOYSA-N
XLogP5.40
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate (CID 25005714) is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]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?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate is COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)c(OC)c1.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate?
The InChIKey is MIKWTJWZQGEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O5/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/h6-12,21,26,30H,13-14H2,1-5H3,(H,27,29).
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-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate has a molecular weight of 520.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 25005714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).