1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide

C22H25Br2N3O — CID 142775513

IUPAC1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
SMILESC[C@@H](c1cc(Br)cc(Br)c1)C1c2ccccc2CC1(C(N)=O)N1CCNCC1
InChIInChI=1S/C22H25Br2N3O/c1-14(16-10-17(23)12-18(24)11-16)20-19-5-3-2-4-15(19)13-22(20,21(25)28)27-8-6-26-7-9-27/h2-5,10-12,14,20,26H,6-9,13H2,1H3,(H2,25,28)/t14-,20?,22?/m0/s1
InChIKeyBULJGOZVARNWKO-HPNFCUQDSA-N
MW507.27 g/mol
LogP3.78
Rot. Bonds4

About 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide

1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide (PubChem CID 142775513) has the molecular formula C22H25Br2N3O and a molecular weight of 507.27 g/mol. Its IUPAC name is 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
PubChem CID142775513
Molecular FormulaC22H25Br2N3O
Molecular Weight507.27 g/mol
Exact Mass505.04
IUPAC Name1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
SMILESC[C@@H](c1cc(Br)cc(Br)c1)C1c2ccccc2CC1(C(N)=O)N1CCNCC1
InChIInChI=1S/C22H25Br2N3O/c1-14(16-10-17(23)12-18(24)11-16)20-19-5-3-2-4-15(19)13-22(20,21(25)28)27-8-6-26-7-9-27/h2-5,10-12,14,20,26H,6-9,13H2,1H3,(H2,25,28)/t14-,20?,22?/m0/s1
InChIKeyBULJGOZVARNWKO-HPNFCUQDSA-N
XLogP3.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide (CID 142775513) is 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide is C[C@@H](c1cc(Br)cc(Br)c1)C1c2ccccc2CC1(C(N)=O)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
The InChIKey is BULJGOZVARNWKO-HPNFCUQDSA-N. The full InChI is InChI=1S/C22H25Br2N3O/c1-14(16-10-17(23)12-18(24)11-16)20-19-5-3-2-4-15(19)13-22(20,21(25)28)27-8-6-26-7-9-27/h2-5,10-12,14,20,26H,6-9,13H2,1H3,(H2,25,28)/t14-,20?,22?/m0/s1.
What are the key properties of 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide?
1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide has a molecular weight of 507.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,5-dibromophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 142775513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).