3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C22H26N2O4 — CID 18923868

IUPAC3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCOc1ccc2[nH]cc(CCCCNCC3COc4ccc(O)cc4O3)c2c1
InChIInChI=1S/C22H26N2O4/c1-26-17-6-7-20-19(11-17)15(12-24-20)4-2-3-9-23-13-18-14-27-21-8-5-16(25)10-22(21)28-18/h5-8,10-12,18,23-25H,2-4,9,13-14H2,1H3
InChIKeyLEHGFKJWCSPFEK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.63
Rot. Bonds8

About 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 18923868) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID18923868
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCOc1ccc2[nH]cc(CCCCNCC3COc4ccc(O)cc4O3)c2c1
InChIInChI=1S/C22H26N2O4/c1-26-17-6-7-20-19(11-17)15(12-24-20)4-2-3-9-23-13-18-14-27-21-8-5-16(25)10-22(21)28-18/h5-8,10-12,18,23-25H,2-4,9,13-14H2,1H3
InChIKeyLEHGFKJWCSPFEK-UHFFFAOYSA-N
XLogP3.63
TPSA75.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923893
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
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
N-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 10342024
3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indol-5-ol
CID 21469424
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451
(4-methoxyphenyl) N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 24749698
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 18923868) is 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is COc1ccc2[nH]cc(CCCCNCC3COc4ccc(O)cc4O3)c2c1.
What is the InChIKey of 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is LEHGFKJWCSPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-17-6-7-20-19(11-17)15(12-24-20)4-2-3-9-23-13-18-14-27-21-8-5-16(25)10-22(21)28-18/h5-8,10-12,18,23-25H,2-4,9,13-14H2,1H3.
What are the key properties of 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 382.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 18923868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).