3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C21H24N2O3 — CID 18923893

IUPAC3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2
InChIInChI=1S/C21H24N2O3/c24-16-8-9-20-21(11-16)26-17(14-25-20)13-22-10-4-3-5-15-12-23-19-7-2-1-6-18(15)19/h1-2,6-9,11-12,17,22-24H,3-5,10,13-14H2
InChIKeyGAGREOKHSBLUHI-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.63
Rot. Bonds7

About 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 18923893) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID18923893
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2
InChIInChI=1S/C21H24N2O3/c24-16-8-9-20-21(11-16)26-17(14-25-20)13-22-10-4-3-5-15-12-23-19-7-2-1-6-18(15)19/h1-2,6-9,11-12,17,22-24H,3-5,10,13-14H2
InChIKeyGAGREOKHSBLUHI-UHFFFAOYSA-N
XLogP3.63
TPSA66.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
CID 18923886
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
CID 18923906
N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
CID 22663118
4-(5-fluoro-1H-indol-3-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
CID 10251508
2-(1H-indol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386648
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
CID 10386377
5-[2-(1H-indol-3-yl)ethylamino]pentan-1-ol
CID 82118518
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 62065957

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 18923893) is 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2.
What is the InChIKey of 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is GAGREOKHSBLUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-16-8-9-20-21(11-16)26-17(14-25-20)13-22-10-4-3-5-15-12-23-19-7-2-1-6-18(15)19/h1-2,6-9,11-12,17,22-24H,3-5,10,13-14H2.
What are the key properties of 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 352.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 18923893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).