N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine

C21H21N3O3 — CID 22663118

IUPACN-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
SMILESc1ccc2c(CCCNCC3COc4ccc5nocc5c4O3)c[nH]c2c1
InChIInChI=1S/C21H21N3O3/c1-2-6-18-16(5-1)14(10-23-18)4-3-9-22-11-15-12-25-20-8-7-19-17(13-26-24-19)21(20)27-15/h1-2,5-8,10,13,15,22-23H,3-4,9,11-12H2
InChIKeyGFHMUQJOUYKMPL-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.67
Rot. Bonds6

About N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine

N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine (PubChem CID 22663118) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
PubChem CID22663118
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
SMILESc1ccc2c(CCCNCC3COc4ccc5nocc5c4O3)c[nH]c2c1
InChIInChI=1S/C21H21N3O3/c1-2-6-18-16(5-1)14(10-23-18)4-3-9-22-11-15-12-25-20-8-7-19-17(13-26-24-19)21(20)27-15/h1-2,5-8,10,13,15,22-23H,3-4,9,11-12H2
InChIKeyGFHMUQJOUYKMPL-UHFFFAOYSA-N
XLogP3.67
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923893
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-[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
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-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
CID 18923906
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 62065957
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(5-fluoro-1-methylindol-3-yl)-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]propan-1-amine
CID 69366770
2-(1H-indol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386648

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine?
The IUPAC name of 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) is N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine?
The canonical SMILES for N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine is c1ccc2c(CCCNCC3COc4ccc5nocc5c4O3)c[nH]c2c1.
What is the InChIKey of N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine?
The InChIKey is GFHMUQJOUYKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-6-18-16(5-1)14(10-23-18)4-3-9-22-11-15-12-25-20-8-7-19-17(13-26-24-19)21(20)27-15/h1-2,5-8,10,13,15,22-23H,3-4,9,11-12H2.
What are the key properties of N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine?
N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine has a molecular weight of 363.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 22663118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).