(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one

C21H25NO5S — CID 122633966

IUPAC(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one
SMILESCO[C@H]1Cc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CC3)cc(C)c(=O)n2C1
InChIInChI=1S/C21H25NO5S/c1-13-8-17(19-9-15(26-2)11-22(19)21(13)23)18-10-16(28(3,24)25)6-7-20(18)27-12-14-4-5-14/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyGBLHRMTZMZWHGN-HNNXBMFYSA-N
MW403.50 g/mol
LogP2.59
Rot. Bonds6

About (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one

(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one (PubChem CID 122633966) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one
PubChem CID122633966
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one
SMILESCO[C@H]1Cc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CC3)cc(C)c(=O)n2C1
InChIInChI=1S/C21H25NO5S/c1-13-8-17(19-9-15(26-2)11-22(19)21(13)23)18-10-16(28(3,24)25)6-7-20(18)27-12-14-4-5-14/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyGBLHRMTZMZWHGN-HNNXBMFYSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one (CID 122633966) is (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one is CO[C@H]1Cc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CC3)cc(C)c(=O)n2C1.
What is the InChIKey of (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is GBLHRMTZMZWHGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-13-8-17(19-9-15(26-2)11-22(19)21(13)23)18-10-16(28(3,24)25)6-7-20(18)27-12-14-4-5-14/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one?
(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 403.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 122633966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).