1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid

C26H32N2O6 — CID 131719716

IUPAC1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid
SMILESC1=CCC2C(=C1)COCC21CCN(CCCOc2cccc3[nH]ccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O2.C2H2O4/c1-2-6-21-19(5-1)17-27-18-24(21)10-14-26(15-11-24)13-4-16-28-23-8-3-7-22-20(23)9-12-25-22;3-1(4)2(5)6/h1-3,5,7-9,12,21,25H,4,6,10-11,13-18H2;(H,3,4)(H,5,6)
InChIKeyJJXAAUVRHPRNAT-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.71
Rot. Bonds5

About 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid

1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid (PubChem CID 131719716) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid.

Molecular Properties

Compound Name1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid
PubChem CID131719716
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid
SMILESC1=CCC2C(=C1)COCC21CCN(CCCOc2cccc3[nH]ccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O2.C2H2O4/c1-2-6-21-19(5-1)17-27-18-24(21)10-14-26(15-11-24)13-4-16-28-23-8-3-7-22-20(23)9-12-25-22;3-1(4)2(5)6/h1-3,5,7-9,12,21,25H,4,6,10-11,13-18H2;(H,3,4)(H,5,6)
InChIKeyJJXAAUVRHPRNAT-UHFFFAOYSA-N
XLogP3.71
TPSA112.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid with MolForge

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Related Compounds

1-[3-(1H-indol-4-yloxy)propyl]-4-(6-propoxynaphthalen-2-yl)piperidin-4-ol;oxalic acid
CID 67573985
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694
3-[1-[3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]isoquinoline
CID 141019082
4-[4-[4-(2-methoxyphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10110269
3-[1-[2-(1H-indol-4-yloxy)ethyl]piperidin-4-yl]-1H-indole
CID 134100949
2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 172837364
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
4-[4-[4-(2,4-dimethylphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10156458
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
4-benzyl-2-(1H-indol-4-yloxymethyl)morpholine
CID 154108772

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid?
The IUPAC name of 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid (CID 131719716) is 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid.
What is the SMILES notation for 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid?
The canonical SMILES for 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid is C1=CCC2C(=C1)COCC21CCN(CCCOc2cccc3[nH]ccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid?
The InChIKey is JJXAAUVRHPRNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C2H2O4/c1-2-6-21-19(5-1)17-27-18-24(21)10-14-26(15-11-24)13-4-16-28-23-8-3-7-22-20(23)9-12-25-22;3-1(4)2(5)6/h1-3,5,7-9,12,21,25H,4,6,10-11,13-18H2;(H,3,4)(H,5,6).
What are the key properties of 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid?
1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid has a molecular weight of 468.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1H-indol-4-yloxy)propyl]spiro[1,3,4a,5-tetrahydroisochromene-4,4'-piperidine];oxalic acid is sourced from PubChem (CID 131719716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).