3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid

C22H22N2O5 — CID 44533059

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
SMILESCN1CC=C(c2c[nH]c3ccc(Oc4ccccc4)cc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20N2O.C2H2O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-9,13-14,21H,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyZDJQHBLNZMXQMD-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.83
Rot. Bonds3

About 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid (PubChem CID 44533059) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
PubChem CID44533059
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
SMILESCN1CC=C(c2c[nH]c3ccc(Oc4ccccc4)cc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20N2O.C2H2O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-9,13-14,21H,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyZDJQHBLNZMXQMD-UHFFFAOYSA-N
XLogP3.83
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carboxamide;hydrate;hydrochloride
CID 67923514
5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;ethane
CID 143668199
2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-(3-phenylphenyl)ethanone
CID 23003762
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583
but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
CID 67712986
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
1-methyl-4-phenoxy-3,6-dihydro-2H-pyridine;oxalic acid
CID 71345759
methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
CID 15951273
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid (CID 44533059) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid is CN1CC=C(c2c[nH]c3ccc(Oc4ccccc4)cc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid?
The InChIKey is ZDJQHBLNZMXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C2H2O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-9,13-14,21H,10-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid has a molecular weight of 394.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid is sourced from PubChem (CID 44533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).