4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate

C23H25Br2N2O3- — CID 23147770

IUPAC4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
SMILESCC(OCC1(N2CCN(C(=O)[O-])CC2)Cc2ccccc2C1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C23H26Br2N2O3/c1-16(19-10-20(24)12-21(25)11-19)30-15-23(13-17-4-2-3-5-18(17)14-23)27-8-6-26(7-9-27)22(28)29/h2-5,10-12,16H,6-9,13-15H2,1H3,(H,28,29)/p-1
InChIKeyBTYSZOIFGGMHAV-UHFFFAOYSA-M
MW537.27 g/mol
LogP3.79
Rot. Bonds5

About 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate

4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate (PubChem CID 23147770) has the molecular formula C23H25Br2N2O3- and a molecular weight of 537.27 g/mol. Its IUPAC name is 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
PubChem CID23147770
Molecular FormulaC23H25Br2N2O3-
Molecular Weight537.27 g/mol
Exact Mass535.02
IUPAC Name4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
SMILESCC(OCC1(N2CCN(C(=O)[O-])CC2)Cc2ccccc2C1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C23H26Br2N2O3/c1-16(19-10-20(24)12-21(25)11-19)30-15-23(13-17-4-2-3-5-18(17)14-23)27-8-6-26(7-9-27)22(28)29/h2-5,10-12,16H,6-9,13-15H2,1H3,(H,28,29)/p-1
InChIKeyBTYSZOIFGGMHAV-UHFFFAOYSA-M
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The IUPAC name of 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate (CID 23147770) is 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate is CC(OCC1(N2CCN(C(=O)[O-])CC2)Cc2ccccc2C1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The InChIKey is BTYSZOIFGGMHAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26Br2N2O3/c1-16(19-10-20(24)12-21(25)11-19)30-15-23(13-17-4-2-3-5-18(17)14-23)27-8-6-26(7-9-27)22(28)29/h2-5,10-12,16H,6-9,13-15H2,1H3,(H,28,29)/p-1.
What are the key properties of 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate has a molecular weight of 537.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3,5-dibromophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23147770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).