methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid

C34H32BBrN2O6 — CID 167598697

IUPACmethyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccccc1
InChIInChI=1S/C17H15NO2.C11H10BrNO2.C6H7BO2/c1-20-17(19)10-14-11-18-16-8-7-13(9-15(14)16)12-5-3-2-4-6-12;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;8-7(9)6-4-2-1-3-5-6/h2-9,11,18H,10H2,1H3;2-3,5-6,13H,4H2,1H3;1-5,8-9H
InChIKeyJKUKUJMILPRMOD-UHFFFAOYSA-N
MW655.35 g/mol
LogP5.56
Rot. Bonds6

About methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid

methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid (PubChem CID 167598697) has the molecular formula C34H32BBrN2O6 and a molecular weight of 655.35 g/mol. Its IUPAC name is methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid
PubChem CID167598697
Molecular FormulaC34H32BBrN2O6
Molecular Weight655.35 g/mol
Exact Mass654.15
IUPAC Namemethyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccccc1
InChIInChI=1S/C17H15NO2.C11H10BrNO2.C6H7BO2/c1-20-17(19)10-14-11-18-16-8-7-13(9-15(14)16)12-5-3-2-4-6-12;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;8-7(9)6-4-2-1-3-5-6/h2-9,11,18H,10H2,1H3;2-3,5-6,13H,4H2,1H3;1-5,8-9H
InChIKeyJKUKUJMILPRMOD-UHFFFAOYSA-N
XLogP5.56
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.35
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

5-Bromo-3-indoleacetic acid
CID 96734
Fusariumindole B
CID 12427265
methyl 3-amino-2-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
CID 49861156
ethyl 3-amino-2-(5-bromo-1H-indol-3-yl)propanoate;hydrochloride
CID 49861164
Ethyl 5-Bromoindole-3-acetate
CID 68751085
methyl di(1H-indol-3-yl)acetate
CID 9904566
2,3-bis(5-bromo-1H-indol-3-yl)propanoic acid
CID 49775931
3-[2-(5-bromo-1H-indol-3-yl)ethyl]-1H-indole-5-carboxylic acid
CID 15949128
ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate
CID 11581826
diethyl 2-(5-bromo-1H-indol-3-yl)propanedioate
CID 45113692
(2R,3R)-Methyl 3-(3-bromophenyl)-2-(1-methyl-1H-indol-3-yl)-2-phenyl-3-(phenylamino)propanoate
CID 57340932
2,2-bis(7-bromo-1H-indol-3-yl)acetic acid
CID 102359653

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid?
The IUPAC name of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid (CID 167598697) is methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid.
What is the SMILES notation for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid?
The canonical SMILES for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid is COC(=O)Cc1c[nH]c2ccc(-c3ccccc3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccccc1.
What is the InChIKey of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid?
The InChIKey is JKUKUJMILPRMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C11H10BrNO2.C6H7BO2/c1-20-17(19)10-14-11-18-16-8-7-13(9-15(14)16)12-5-3-2-4-6-12;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;8-7(9)6-4-2-1-3-5-6/h2-9,11,18H,10H2,1H3;2-3,5-6,13H,4H2,1H3;1-5,8-9H.
What are the key properties of methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid?
methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid has a molecular weight of 655.35 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-phenyl-1H-indol-3-yl)acetate;phenylboronic acid is sourced from PubChem (CID 167598697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).