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

C25H26FN3O2 — CID 10251508

IUPAC4-(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
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCCc1c[nH]c2ccc(F)cc12)O3
InChIInChI=1S/C25H26FN3O2/c1-16-5-7-20-23(29-16)9-10-24-25(20)31-19(15-30-24)14-27-11-3-2-4-17-13-28-22-8-6-18(26)12-21(17)22/h5-10,12-13,19,27-28H,2-4,11,14-15H2,1H3
InChIKeySKZOUPXKXLNDCK-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.92
Rot. Bonds7

About 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

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 (PubChem CID 10251508) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID10251508
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-(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
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCCc1c[nH]c2ccc(F)cc12)O3
InChIInChI=1S/C25H26FN3O2/c1-16-5-7-20-23(29-16)9-10-24-25(20)31-19(15-30-24)14-27-11-3-2-4-17-13-28-22-8-6-18(26)12-21(17)22/h5-10,12-13,19,27-28H,2-4,11,14-15H2,1H3
InChIKeySKZOUPXKXLNDCK-UHFFFAOYSA-N
XLogP4.92
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
3-(5,7-difluoro-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 69366180
2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine
CID 11996356
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
N-ethyl-3-(5-fluoro-1H-indol-3-yl)-N-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methyl]propan-1-amine
CID 10477388
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
1-(7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
CID 69232202
1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
CID 69232563
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c(ccc2n1)OCC(CNCCCCc1c[nH]c2ccc(F)cc12)O3.
What is the InChIKey of 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?
The InChIKey is SKZOUPXKXLNDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-16-5-7-20-23(29-16)9-10-24-25(20)31-19(15-30-24)14-27-11-3-2-4-17-13-28-22-8-6-18(26)12-21(17)22/h5-10,12-13,19,27-28H,2-4,11,14-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10251508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).