[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C25H19NO5 — CID 9406892

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C25H19NO5/c27-23(18-14-26-19-11-5-4-10-17(18)19)24(16-8-2-1-3-9-16)31-25(28)22-15-29-20-12-6-7-13-21(20)30-22/h1-14,22,24,26H,15H2/t22-,24-/m0/s1
InChIKeyFEIRRPWFPCHVOQ-UPVQGACJSA-N
MW413.43 g/mol
LogP4.48
Rot. Bonds5

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406892) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9406892
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C25H19NO5/c27-23(18-14-26-19-11-5-4-10-17(18)19)24(16-8-2-1-3-9-16)31-25(28)22-15-29-20-12-6-7-13-21(20)30-22/h1-14,22,24,26H,15H2/t22-,24-/m0/s1
InChIKeyFEIRRPWFPCHVOQ-UPVQGACJSA-N
XLogP4.48
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2478158
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406892) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is FEIRRPWFPCHVOQ-UPVQGACJSA-N. The full InChI is InChI=1S/C25H19NO5/c27-23(18-14-26-19-11-5-4-10-17(18)19)24(16-8-2-1-3-9-16)31-25(28)22-15-29-20-12-6-7-13-21(20)30-22/h1-14,22,24,26H,15H2/t22-,24-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).