3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

C24H29N3O6 — CID 56603491

IUPAC3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O2.C2H2O4/c1-26-19-8-7-17(22(13-19)27-2)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPGWKTHXENYMTOS-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.66
Rot. Bonds6

About 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid

3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (PubChem CID 56603491) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
PubChem CID56603491
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O2.C2H2O4/c1-26-19-8-7-17(22(13-19)27-2)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPGWKTHXENYMTOS-UHFFFAOYSA-N
XLogP2.66
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (CID 56603491) is 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The InChIKey is PGWKTHXENYMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C2H2O4/c1-26-19-8-7-17(22(13-19)27-2)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid has a molecular weight of 455.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is sourced from PubChem (CID 56603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).