3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid

C24H26FN3O6 — CID 22725288

IUPAC3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
SMILESFc1ccc2[nH]cc(CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C22H24FN3O2.C2H2O4/c23-17-4-5-19-18(14-17)16(15-24-19)6-7-25-8-10-26(11-9-25)20-2-1-3-21-22(20)28-13-12-27-21;3-1(4)2(5)6/h1-5,14-15,24H,6-13H2;(H,3,4)(H,5,6)
InChIKeyOMDLBYMFWZMMPQ-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.60
Rot. Bonds4

About 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid

3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid (PubChem CID 22725288) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
PubChem CID22725288
Molecular FormulaC24H26FN3O6
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
SMILESFc1ccc2[nH]cc(CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C22H24FN3O2.C2H2O4/c23-17-4-5-19-18(14-17)16(15-24-19)6-7-25-8-10-26(11-9-25)20-2-1-3-21-22(20)28-13-12-27-21;3-1(4)2(5)6/h1-5,14-15,24H,6-13H2;(H,3,4)(H,5,6)
InChIKeyOMDLBYMFWZMMPQ-UHFFFAOYSA-N
XLogP2.60
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.60
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-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 10407968
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid
CID 159660878
5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
2,3-dihydroxybutanedioic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 21796
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
6-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-1H-pyridin-2-one
CID 141385793
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
CID 18184287
3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 21190443

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid?
The IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid (CID 22725288) is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid.
What is the SMILES notation for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid?
The canonical SMILES for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid is Fc1ccc2[nH]cc(CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid?
The InChIKey is OMDLBYMFWZMMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.C2H2O4/c23-17-4-5-19-18(14-17)16(15-24-19)6-7-25-8-10-26(11-9-25)20-2-1-3-21-22(20)28-13-12-27-21;3-1(4)2(5)6/h1-5,14-15,24H,6-13H2;(H,3,4)(H,5,6).
What are the key properties of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid?
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid has a molecular weight of 471.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid is sourced from PubChem (CID 22725288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).