methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate

C16H19BrN2O3 — CID 69057413

IUPACmethyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)NC(C)(C)C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)19-15(21)14-11(8-13(20)22-4)10-7-9(17)5-6-12(10)18-14/h5-7,18H,8H2,1-4H3,(H,19,21)
InChIKeyRJZKOGODBTVZQG-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.17
Rot. Bonds3

About methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate

methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate (PubChem CID 69057413) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate
PubChem CID69057413
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Namemethyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)NC(C)(C)C)[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)19-15(21)14-11(8-13(20)22-4)10-7-9(17)5-6-12(10)18-14/h5-7,18H,8H2,1-4H3,(H,19,21)
InChIKeyRJZKOGODBTVZQG-UHFFFAOYSA-N
XLogP3.17
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate (CID 69057413) is methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c(C(=O)NC(C)(C)C)[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate?
The InChIKey is RJZKOGODBTVZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-16(2,3)19-15(21)14-11(8-13(20)22-4)10-7-9(17)5-6-12(10)18-14/h5-7,18H,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate?
methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate has a molecular weight of 367.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 69057413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).