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

C25H31N3O6 — CID 17366831

IUPAC3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCCOc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-3-28-23-14-18(8-9-22(23)27-2)16-25-10-12-26(13-11-25)17-19-15-24-21-7-5-4-6-20(19)21;3-1(4)2(5)6/h4-9,14-15,24H,3,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYCAPBOSODRSQQK-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.05
Rot. Bonds7

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

3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (PubChem CID 17366831) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
PubChem CID17366831
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
SMILESCCOc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-3-28-23-14-18(8-9-22(23)27-2)16-25-10-12-26(13-11-25)17-19-15-24-21-7-5-4-6-20(19)21;3-1(4)2(5)6/h4-9,14-15,24H,3,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYCAPBOSODRSQQK-UHFFFAOYSA-N
XLogP3.05
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
3-[[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole
CID 155258071
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid (CID 17366831) is 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is CCOc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)ccc1OC.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
The InChIKey is YCAPBOSODRSQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H2O4/c1-3-28-23-14-18(8-9-22(23)27-2)16-25-10-12-26(13-11-25)17-19-15-24-21-7-5-4-6-20(19)21;3-1(4)2(5)6/h4-9,14-15,24H,3,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid?
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid has a molecular weight of 469.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid is sourced from PubChem (CID 17366831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).