(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C19H19NO3 — CID 152841318

IUPAC(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2O[C@@H](CCCc2ccccc2)CO3)N1
InChIInChI=1S/C19H19NO3/c21-18-11-15-16(20-18)9-10-17-19(15)23-14(12-22-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,20,21)/t14-/m0/s1
InChIKeySYWUUZORVOTYSY-AWEZNQCLSA-N
MW309.36 g/mol
LogP3.34
Rot. Bonds4

About (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 152841318) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID152841318
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2O[C@@H](CCCc2ccccc2)CO3)N1
InChIInChI=1S/C19H19NO3/c21-18-11-15-16(20-18)9-10-17-19(15)23-14(12-22-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,20,21)/t14-/m0/s1
InChIKeySYWUUZORVOTYSY-AWEZNQCLSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one with MolForge

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Related Compounds

2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 10426405
2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione
CID 10448913
3-(3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 14195926
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
2-(3-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 19606307
3-[[3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 75227731
2-(3-phenylpropyl)-1,4-dioxane
CID 100963956
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
CID 7101122
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
2-[[(4-fluorophenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one
CID 15372519
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 152841318) is (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is O=C1Cc2c(ccc3c2O[C@@H](CCCc2ccccc2)CO3)N1.
What is the InChIKey of (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is SYWUUZORVOTYSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18-11-15-16(20-18)9-10-17-19(15)23-14(12-22-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 309.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 152841318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).