6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one

C24H30N2O3 — CID 157387308

IUPAC6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one
SMILES[2H]C([2H])([2H])C1(C)OC(=O)c2cc3cc(CC(=O)[C@H]4NCC[C@H]4C4CCCCC4)ccc3n21
InChIInChI=1S/C24H30N2O3/c1-24(2)26-19-9-8-15(12-17(19)14-20(26)23(28)29-24)13-21(27)22-18(10-11-25-22)16-6-4-3-5-7-16/h8-9,12,14,16,18,22,25H,3-7,10-11,13H2,1-2H3/t18-,22-/m0/s1/i1D3/t18-,22-,24?
InChIKeyBLOVNWOLRDZQLS-SDHLEJEHSA-N
MW397.53 g/mol
LogP4.17
Rot. Bonds5

About 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one

6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one (PubChem CID 157387308) has the molecular formula C24H30N2O3 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one.

Molecular Properties

Compound Name6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one
PubChem CID157387308
Molecular FormulaC24H30N2O3
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC Name6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one
SMILES[2H]C([2H])([2H])C1(C)OC(=O)c2cc3cc(CC(=O)[C@H]4NCC[C@H]4C4CCCCC4)ccc3n21
InChIInChI=1S/C24H30N2O3/c1-24(2)26-19-9-8-15(12-17(19)14-20(26)23(28)29-24)13-21(27)22-18(10-11-25-22)16-6-4-3-5-7-16/h8-9,12,14,16,18,22,25H,3-7,10-11,13H2,1-2H3/t18-,22-/m0/s1/i1D3/t18-,22-,24?
InChIKeyBLOVNWOLRDZQLS-SDHLEJEHSA-N
XLogP4.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one?
The IUPAC name of 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one (CID 157387308) is 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one.
What is the SMILES notation for 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one?
The canonical SMILES for 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one is [2H]C([2H])([2H])C1(C)OC(=O)c2cc3cc(CC(=O)[C@H]4NCC[C@H]4C4CCCCC4)ccc3n21.
What is the InChIKey of 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one?
The InChIKey is BLOVNWOLRDZQLS-SDHLEJEHSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-24(2)26-19-9-8-15(12-17(19)14-20(26)23(28)29-24)13-21(27)22-18(10-11-25-22)16-6-4-3-5-7-16/h8-9,12,14,16,18,22,25H,3-7,10-11,13H2,1-2H3/t18-,22-/m0/s1/i1D3/t18-,22-,24?.
What are the key properties of 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one?
6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one has a molecular weight of 397.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one is sourced from PubChem (CID 157387308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).