3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

C22H24BrN3O4 — CID 17367071

IUPAC3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESBrc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22BrN3.C2H2O4/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,22H,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyGVSSILDAYGZLGK-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.40
Rot. Bonds4

About 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (PubChem CID 17367071) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
PubChem CID17367071
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Name3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESBrc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22BrN3.C2H2O4/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,22H,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyGVSSILDAYGZLGK-UHFFFAOYSA-N
XLogP3.40
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine
CID 18894
N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
CID 2913331
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110397481
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (CID 17367071) is 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is Brc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The InChIKey is GVSSILDAYGZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3.C2H2O4/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,22H,9-12,14-15H2;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid has a molecular weight of 474.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is sourced from PubChem (CID 17367071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).