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

C22H24N4O6 — CID 90486114

IUPAC3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2.C2H2O4/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,21H,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyRELQRQMZVQMNAC-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.55
Rot. Bonds5

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

3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (PubChem CID 90486114) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
PubChem CID90486114
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2.C2H2O4/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,21H,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyRELQRQMZVQMNAC-UHFFFAOYSA-N
XLogP2.55
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
N-benzyl-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
CID 2913331

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (CID 90486114) is 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The InChIKey is RELQRQMZVQMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C2H2O4/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20;3-1(4)2(5)6/h1-8,13,21H,9-12,14-15H2;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid has a molecular weight of 440.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is sourced from PubChem (CID 90486114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).