3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

C23H26BrN3O5 — CID 17366663

IUPAC3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H24BrN3O.C2H2O4/c1-26-21-7-6-18(22)12-16(21)14-24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20;3-1(4)2(5)6/h2-7,12-13,23H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyMBFNOBVTIXJECG-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.41
Rot. Bonds5

About 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (PubChem CID 17366663) has the molecular formula C23H26BrN3O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
PubChem CID17366663
Molecular FormulaC23H26BrN3O5
Molecular Weight504.38 g/mol
Exact Mass503.11
IUPAC Name3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H24BrN3O.C2H2O4/c1-26-21-7-6-18(22)12-16(21)14-24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20;3-1(4)2(5)6/h2-7,12-13,23H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyMBFNOBVTIXJECG-UHFFFAOYSA-N
XLogP3.41
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (CID 17366663) is 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is COc1ccc(Br)cc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The InChIKey is MBFNOBVTIXJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O.C2H2O4/c1-26-21-7-6-18(22)12-16(21)14-24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20;3-1(4)2(5)6/h2-7,12-13,23H,8-11,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid has a molecular weight of 504.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is sourced from PubChem (CID 17366663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).