methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

C27H26BrNO4 — CID 67076435

IUPACmethyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(Br)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H26BrNO4/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)28)25(30)29-27(26(31)32-2)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,30)
InChIKeyXPRXCOXNXUKGLY-UHFFFAOYSA-N
MW508.41 g/mol
LogP4.82
Rot. Bonds7

About methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 67076435) has the molecular formula C27H26BrNO4 and a molecular weight of 508.41 g/mol. Its IUPAC name is methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID67076435
Molecular FormulaC27H26BrNO4
Molecular Weight508.41 g/mol
Exact Mass507.10
IUPAC Namemethyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(Br)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H26BrNO4/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)28)25(30)29-27(26(31)32-2)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,30)
InChIKeyXPRXCOXNXUKGLY-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (CID 67076435) is methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(=O)c2ccc(Br)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is XPRXCOXNXUKGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO4/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)28)25(30)29-27(26(31)32-2)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 508.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).