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

C25H25F2N3O2 — CID 69366180

IUPAC3-(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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2c(F)cc(F)cc12)O3
InChIInChI=1S/C25H25F2N3O2/c1-15-5-6-19-22(29-15)7-8-23-25(19)32-18(14-31-23)12-28-9-3-4-16-13-30(2)24-20(16)10-17(26)11-21(24)27/h5-8,10-11,13,18,28H,3-4,9,12,14H2,1-2H3/t18-/m0/s1
InChIKeyFPDUXOZQWKAZRO-SFHVURJKSA-N
MW437.49 g/mol
LogP4.68
Rot. Bonds6

About 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

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 (PubChem CID 69366180) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69366180
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name3-(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
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2c(F)cc(F)cc12)O3
InChIInChI=1S/C25H25F2N3O2/c1-15-5-6-19-22(29-15)7-8-23-25(19)32-18(14-31-23)12-28-9-3-4-16-13-30(2)24-20(16)10-17(26)11-21(24)27/h5-8,10-11,13,18,28H,3-4,9,12,14H2,1-2H3/t18-/m0/s1
InChIKeyFPDUXOZQWKAZRO-SFHVURJKSA-N
XLogP4.68
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c(ccc2n1)OC[C@H](CNCCCc1cn(C)c2c(F)cc(F)cc12)O3.
What is the InChIKey of 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?
The InChIKey is FPDUXOZQWKAZRO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-15-5-6-19-22(29-15)7-8-23-25(19)32-18(14-31-23)12-28-9-3-4-16-13-30(2)24-20(16)10-17(26)11-21(24)27/h5-8,10-11,13,18,28H,3-4,9,12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69366180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).