(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate

C36H36BBrN2O8 — CID 159420830

IUPAC(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3cccc(OC)c3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.COc1cccc(B(O)O)c1
InChIInChI=1S/C18H17NO3.C11H10BrNO2.C7H9BO3/c1-21-15-5-3-4-12(8-15)13-6-7-17-16(9-13)14(11-19-17)10-18(20)22-2;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;1-11-7-4-2-3-6(5-7)8(9)10/h3-9,11,19H,10H2,1-2H3;2-3,5-6,13H,4H2,1H3;2-5,9-10H,1H3
InChIKeyLPSZEWWEOBVFBJ-UHFFFAOYSA-N
MW715.41 g/mol
LogP5.58
Rot. Bonds8

About (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate

(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate (PubChem CID 159420830) has the molecular formula C36H36BBrN2O8 and a molecular weight of 715.41 g/mol. Its IUPAC name is (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate
PubChem CID159420830
Molecular FormulaC36H36BBrN2O8
Molecular Weight715.41 g/mol
Exact Mass714.17
IUPAC Name(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3cccc(OC)c3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.COc1cccc(B(O)O)c1
InChIInChI=1S/C18H17NO3.C11H10BrNO2.C7H9BO3/c1-21-15-5-3-4-12(8-15)13-6-7-17-16(9-13)14(11-19-17)10-18(20)22-2;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;1-11-7-4-2-3-6(5-7)8(9)10/h3-9,11,19H,10H2,1-2H3;2-3,5-6,13H,4H2,1H3;2-5,9-10H,1H3
InChIKeyLPSZEWWEOBVFBJ-UHFFFAOYSA-N
XLogP5.58
TPSA143.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.41
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cvxIAA
CID 95484423
(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxo-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 44569153
3,3-Bis(1-allyl-5-methoxy-indol-3-yl)-5-bromo-indolin-2-one
CID 56676717
3-[1,1-bis(5-bromo-1H-indol-3-yl)ethyl]chromen-2-one
CID 172449104
methyl 2-(5-(3-methoxyphenyl)-1H-indol-3-yl)acetate
CID 131953219
1-indol-1-yl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 161784657
2-[5-Bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 25106766
ethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
CID 101765441
Ethyl 2,2-bis(5-methoxy-1H-indol-3-yl)acetate
CID 122369666
methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
CID 135008272
4-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 155929411
methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyphenyl)acetate
CID 155933402

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate?
The IUPAC name of (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate (CID 159420830) is (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate?
The canonical SMILES for (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(-c3cccc(OC)c3)cc12.COC(=O)Cc1c[nH]c2ccc(Br)cc12.COc1cccc(B(O)O)c1.
What is the InChIKey of (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate?
The InChIKey is LPSZEWWEOBVFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C11H10BrNO2.C7H9BO3/c1-21-15-5-3-4-12(8-15)13-6-7-17-16(9-13)14(11-19-17)10-18(20)22-2;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;1-11-7-4-2-3-6(5-7)8(9)10/h3-9,11,19H,10H2,1-2H3;2-3,5-6,13H,4H2,1H3;2-5,9-10H,1H3.
What are the key properties of (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate?
(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate has a molecular weight of 715.41 g/mol, XLogP of 5.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 159420830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).