2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C39H41Br3N4O5S — CID 169100214

IUPAC2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1cc2c(cc1OCCCCCCCCN1C(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIInChI=1S/C39H41Br3N4O5S/c1-39(23-35(47)45-38-43-13-16-52-38)29-22-34(33(50-2)20-25(29)11-12-44-39)51-15-8-6-4-3-5-7-14-46-32-10-9-26(40)21-27(32)28(37(46)49)17-24-18-30(41)36(48)31(42)19-24/h9-10,13,16-22,44,48H,3-8,11-12,14-15,23H2,1-2H3,(H,43,45,47)
InChIKeyIVTAEUZPQYQIOV-UHFFFAOYSA-N
MW917.56 g/mol
LogP9.84
Rot. Bonds15

About 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 169100214) has the molecular formula C39H41Br3N4O5S and a molecular weight of 917.56 g/mol. Its IUPAC name is 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID169100214
Molecular FormulaC39H41Br3N4O5S
Molecular Weight917.56 g/mol
Exact Mass914.03
IUPAC Name2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1cc2c(cc1OCCCCCCCCN1C(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIInChI=1S/C39H41Br3N4O5S/c1-39(23-35(47)45-38-43-13-16-52-38)29-22-34(33(50-2)20-25(29)11-12-44-39)51-15-8-6-4-3-5-7-14-46-32-10-9-26(40)21-27(32)28(37(46)49)17-24-18-30(41)36(48)31(42)19-24/h9-10,13,16-22,44,48H,3-8,11-12,14-15,23H2,1-2H3,(H,43,45,47)
InChIKeyIVTAEUZPQYQIOV-UHFFFAOYSA-N
XLogP9.84
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.56
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 169100214) is 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is COc1cc2c(cc1OCCCCCCCCN1C(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2.
What is the InChIKey of 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is IVTAEUZPQYQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Br3N4O5S/c1-39(23-35(47)45-38-43-13-16-52-38)29-22-34(33(50-2)20-25(29)11-12-44-39)51-15-8-6-4-3-5-7-14-46-32-10-9-26(40)21-27(32)28(37(46)49)17-24-18-30(41)36(48)31(42)19-24/h9-10,13,16-22,44,48H,3-8,11-12,14-15,23H2,1-2H3,(H,43,45,47).
What are the key properties of 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 917.56 g/mol, XLogP of 9.84, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 169100214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).