methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate

C18H17BrN2O3 — CID 135008272

IUPACmethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
SMILESCOC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O3/c1-23-13-6-4-12(5-7-13)21-17(18(22)24-2)15-10-20-16-8-3-11(19)9-14(15)16/h3-10,17,20-21H,1-2H3
InChIKeyOARBXQSFJWOLOZ-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.27
Rot. Bonds5

About methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate

methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate (PubChem CID 135008272) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
PubChem CID135008272
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Namemethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
SMILESCOC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O3/c1-23-13-6-4-12(5-7-13)21-17(18(22)24-2)15-10-20-16-8-3-11(19)9-14(15)16/h3-10,17,20-21H,1-2H3
InChIKeyOARBXQSFJWOLOZ-UHFFFAOYSA-N
XLogP4.27
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
5-Benzyloxyindole-3-acetic acid
CID 96340
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987
5-MeO-NBpBrT
CID 5124753
5-Methoxy-DL-tryptophan
CID 119802
Cephalandole A
CID 21707
5-Methoxytryptophan zwitterion
CID 6921545
Indorenate Hydrochloride
CID 71986
ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 90306832
methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 118118794
propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 118118795

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate?
The IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate (CID 135008272) is methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate is COC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate?
The InChIKey is OARBXQSFJWOLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-23-13-6-4-12(5-7-13)21-17(18(22)24-2)15-10-20-16-8-3-11(19)9-14(15)16/h3-10,17,20-21H,1-2H3.
What are the key properties of methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate?
methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate has a molecular weight of 389.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 135008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).