ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate

C27H25BrFNO4 — CID 68667290

IUPACethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2ccc(Br)cc2C1
InChIInChI=1S/C27H25BrFNO4/c1-2-33-26(32)27(15-20-7-8-22(28)14-21(20)16-27)30-25(31)13-18-5-11-24(12-6-18)34-17-19-3-9-23(29)10-4-19/h3-12,14H,2,13,15-17H2,1H3,(H,30,31)
InChIKeyINHXVWIGSAQBLL-UHFFFAOYSA-N
MW526.40 g/mol
LogP4.93
Rot. Bonds8

About ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate

ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68667290) has the molecular formula C27H25BrFNO4 and a molecular weight of 526.40 g/mol. Its IUPAC name is ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID68667290
Molecular FormulaC27H25BrFNO4
Molecular Weight526.40 g/mol
Exact Mass525.10
IUPAC Nameethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2ccc(Br)cc2C1
InChIInChI=1S/C27H25BrFNO4/c1-2-33-26(32)27(15-20-7-8-22(28)14-21(20)16-27)30-25(31)13-18-5-11-24(12-6-18)34-17-19-3-9-23(29)10-4-19/h3-12,14H,2,13,15-17H2,1H3,(H,30,31)
InChIKeyINHXVWIGSAQBLL-UHFFFAOYSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate (CID 68667290) is ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2ccc(Br)cc2C1.
What is the InChIKey of ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is INHXVWIGSAQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFNO4/c1-2-33-26(32)27(15-20-7-8-22(28)14-21(20)16-27)30-25(31)13-18-5-11-24(12-6-18)34-17-19-3-9-23(29)10-4-19/h3-12,14H,2,13,15-17H2,1H3,(H,30,31).
What are the key properties of ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 526.40 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68667290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).