N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine

C25H30N2O3 — CID 57265628

IUPACN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
SMILESCOc1ccc2[nH]cc(CCCCNC(CC3=CC=CCC3)C3=COC=CO3)c2c1
InChIInChI=1S/C25H30N2O3/c1-28-21-10-11-23-22(16-21)20(17-27-23)9-5-6-12-26-24(25-18-29-13-14-30-25)15-19-7-3-2-4-8-19/h2-3,7,10-11,13-14,16-18,24,26-27H,4-6,8-9,12,15H2,1H3
InChIKeySSUBTMRSZUMCDE-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.48
Rot. Bonds10

About N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine

N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine (PubChem CID 57265628) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
PubChem CID57265628
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
SMILESCOc1ccc2[nH]cc(CCCCNC(CC3=CC=CCC3)C3=COC=CO3)c2c1
InChIInChI=1S/C25H30N2O3/c1-28-21-10-11-23-22(16-21)20(17-27-23)9-5-6-12-26-24(25-18-29-13-14-30-25)15-19-7-3-2-4-8-19/h2-3,7,10-11,13-14,16-18,24,26-27H,4-6,8-9,12,15H2,1H3
InChIKeySSUBTMRSZUMCDE-UHFFFAOYSA-N
XLogP5.48
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,6-dihydro-2H-pyridin-1-yl)butyl]-5-methoxy-1H-indole
CID 22364696
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
N-deuterio-N-[2-(difluoromethoxy)ethyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
CID 176862230
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 74405227
1,1,2,2-tetradeuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862197
2,2-dideuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862192
N'-[(5-methoxy-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 124907942
3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
CID 24741331

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine?
The IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine (CID 57265628) is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine.
What is the SMILES notation for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine?
The canonical SMILES for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine is COc1ccc2[nH]cc(CCCCNC(CC3=CC=CCC3)C3=COC=CO3)c2c1.
What is the InChIKey of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine?
The InChIKey is SSUBTMRSZUMCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-28-21-10-11-23-22(16-21)20(17-27-23)9-5-6-12-26-24(25-18-29-13-14-30-25)15-19-7-3-2-4-8-19/h2-3,7,10-11,13-14,16-18,24,26-27H,4-6,8-9,12,15H2,1H3.
What are the key properties of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine?
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine has a molecular weight of 406.53 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine is sourced from PubChem (CID 57265628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).