3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid

C25H31N3O6 — CID 67041259

IUPAC3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
SMILESCOc1cccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-28-19-8-6-7-18(17-19)26-15-13-25(14-16-26)12-5-4-10-21-20-9-2-3-11-22(20)24-23(21)27;3-1(4)2(5)6/h2-3,6-9,11,17,21H,4-5,10,12-16H2,1H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyNDERFKLSEAOZMY-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.88
Rot. Bonds7

About 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid

3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid (PubChem CID 67041259) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid.

Molecular Properties

Compound Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
PubChem CID67041259
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
SMILESCOc1cccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-28-19-8-6-7-18(17-19)26-15-13-25(14-16-26)12-5-4-10-21-20-9-2-3-11-22(20)24-23(21)27;3-1(4)2(5)6/h2-3,6-9,11,17,21H,4-5,10,12-16H2,1H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyNDERFKLSEAOZMY-UHFFFAOYSA-N
XLogP2.88
TPSA119.41 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 ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
6-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;hydrochloride
CID 69114845
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
3-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 139811513
3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
CID 69114627
1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-diol
CID 141019589
6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
CID 126557618
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
3-benzyl-1-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]-5,5-dimethylimidazolidine-2,4-dione
CID 90654842
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42537133

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid?
The IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid (CID 67041259) is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid.
What is the SMILES notation for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid?
The canonical SMILES for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid is COc1cccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid?
The InChIKey is NDERFKLSEAOZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H2O4/c1-28-19-8-6-7-18(17-19)26-15-13-25(14-16-26)12-5-4-10-21-20-9-2-3-11-22(20)24-23(21)27;3-1(4)2(5)6/h2-3,6-9,11,17,21H,4-5,10,12-16H2,1H3,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid?
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid has a molecular weight of 469.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid is sourced from PubChem (CID 67041259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).