oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate

C27H30N2O8 — CID 6918675

IUPACoxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate
SMILESC1=C(c2c[nH]c3ccccc23)CCN(C[C@H]2COc3ccc4c(c3O2)OCCC4)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2O3.C2H2O4.H2O/c1-2-6-22-20(5-1)21(14-26-22)17-9-11-27(12-10-17)15-19-16-29-23-8-7-18-4-3-13-28-24(18)25(23)30-19;3-1(4)2(5)6;/h1-2,5-9,14,19,26H,3-4,10-13,15-16H2;(H,3,4)(H,5,6);1H2/t19-;;/m0../s1
InChIKeyPOZLISMVWHHLQJ-TXEPZDRESA-N
MW510.54 g/mol
LogP2.75
Rot. Bonds3

About oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate

oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate (PubChem CID 6918675) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate.

Molecular Properties

Compound Nameoxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate
PubChem CID6918675
Molecular FormulaC27H30N2O8
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Nameoxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate
SMILESC1=C(c2c[nH]c3ccccc23)CCN(C[C@H]2COc3ccc4c(c3O2)OCCC4)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2O3.C2H2O4.H2O/c1-2-6-22-20(5-1)21(14-26-22)17-9-11-27(12-10-17)15-19-16-29-23-8-7-18-4-3-13-28-24(18)25(23)30-19;3-1(4)2(5)6;/h1-2,5-9,14,19,26H,3-4,10-13,15-16H2;(H,3,4)(H,5,6);1H2/t19-;;/m0../s1
InChIKeyPOZLISMVWHHLQJ-TXEPZDRESA-N
XLogP2.75
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate with MolForge

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Related Compounds

[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 9885700
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-indole
CID 9929572
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-6-fluoro-1H-indole
CID 10271949
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-piperidin-4-ylmethyl}-5-fluoro-1H-indole
CID 10272986
[2-(6-Fluoro-chroman-8-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 10362715
[2-(7-Fluoro-2,3-dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 11303781
oxalic acid;2-[(3-quinolin-7-yloxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44355761
2-[[3-(1H-indol-4-yloxy)propylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356093
N-(2-(1H-indol-3-yl)ethyl)-2-((4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy)acetamide
CID 4965580
3-[4-(2,4-Dimethoxy-benzyl)-piperazin-1-ylmethyl]-1H-indole
CID 56603491
[2-(6-Fluoro-chroman-8-yloxy)-ethyl]-[2-(5-fluoro-1H-indol-3-yl)-ethyl]-amine
CID 10090661
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-5-fluoro-1H-indole
CID 10111229

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate?
The IUPAC name of oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate (CID 6918675) is oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate.
What is the SMILES notation for oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate?
The canonical SMILES for oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate is C1=C(c2c[nH]c3ccccc23)CCN(C[C@H]2COc3ccc4c(c3O2)OCCC4)C1.O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate?
The InChIKey is POZLISMVWHHLQJ-TXEPZDRESA-N. The full InChI is InChI=1S/C25H26N2O3.C2H2O4.H2O/c1-2-6-22-20(5-1)21(14-26-22)17-9-11-27(12-10-17)15-19-16-29-23-8-7-18-4-3-13-28-24(18)25(23)30-19;3-1(4)2(5)6;/h1-2,5-9,14,19,26H,3-4,10-13,15-16H2;(H,3,4)(H,5,6);1H2/t19-;;/m0../s1.
What are the key properties of oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate?
oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate has a molecular weight of 510.54 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[1-[[(2S)-3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrate is sourced from PubChem (CID 6918675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).