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

C25H26FN3O2 — CID 69366770

IUPAC3-(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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2ccc(F)cc12)O3
InChIInChI=1S/C25H26FN3O2/c1-16-5-7-20-22(28-16)8-10-24-25(20)31-19(15-30-24)13-27-11-3-4-17-14-29(2)23-9-6-18(26)12-21(17)23/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyHBOWMSXVNYKZPB-IBGZPJMESA-N
MW419.50 g/mol
LogP4.54
Rot. Bonds6

About 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

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 (PubChem CID 69366770) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69366770
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-(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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2ccc(F)cc12)O3
InChIInChI=1S/C25H26FN3O2/c1-16-5-7-20-22(28-16)8-10-24-25(20)31-19(15-30-24)13-27-11-3-4-17-14-29(2)23-9-6-18(26)12-21(17)23/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3/t19-/m0/s1
InChIKeyHBOWMSXVNYKZPB-IBGZPJMESA-N
XLogP4.54
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2ccc(F)cc12)O3.
What is the InChIKey of 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?
The InChIKey is HBOWMSXVNYKZPB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-16-5-7-20-22(28-16)8-10-24-25(20)31-19(15-30-24)13-27-11-3-4-17-14-29(2)23-9-6-18(26)12-21(17)23/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69366770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).