N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

C22H20N2O3 — CID 155523771

IUPACN-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESc1ccc2c(CCNCc3ccc(-c4ccc5c(c4)OCO5)o3)c[nH]c2c1
InChIInChI=1S/C22H20N2O3/c1-2-4-19-18(3-1)16(12-24-19)9-10-23-13-17-6-8-20(27-17)15-5-7-21-22(11-15)26-14-25-21/h1-8,11-12,23-24H,9-10,13-14H2
InChIKeyZJSYHDVZJRCHCH-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.49
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 155523771) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID155523771
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESc1ccc2c(CCNCc3ccc(-c4ccc5c(c4)OCO5)o3)c[nH]c2c1
InChIInChI=1S/C22H20N2O3/c1-2-4-19-18(3-1)16(12-24-19)9-10-23-13-17-6-8-20(27-17)15-5-7-21-22(11-15)26-14-25-21/h1-8,11-12,23-24H,9-10,13-14H2
InChIKeyZJSYHDVZJRCHCH-UHFFFAOYSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.49
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

(6-ethoxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11291211
6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11486099
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-(1H-indol-3-yl)-propyl ester
CID 44365271
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 342168
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 3259700
Methyl N-(1,3-benzodioxol-5-ylcarbonyl)-D-tryptophanate
CID 2408827
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913
(E)-3-(Indol-3-yl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 9927763
[2-(Benzofuran-7-yloxy)ethyl]-[3-(5-fluoro-1H-indol-3-yl)propyl]amine
CID 9928432
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-(5-phenyl-furan-2-yl)-methanone
CID 10161792

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 155523771) is N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is c1ccc2c(CCNCc3ccc(-c4ccc5c(c4)OCO5)o3)c[nH]c2c1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is ZJSYHDVZJRCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-4-19-18(3-1)16(12-24-19)9-10-23-13-17-6-8-20(27-17)15-5-7-21-22(11-15)26-14-25-21/h1-8,11-12,23-24H,9-10,13-14H2.
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 360.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 155523771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).