(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one

C31H31N3O5S — CID 14179312

IUPAC(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(OC[C@@H]4CN(C(C)(C)Cc5c[nH]c6ccccc56)C(=O)O4)cccc32)cc1
InChIInChI=1S/C31H31N3O5S/c1-21-11-13-24(14-12-21)40(36,37)34-16-15-26-28(34)9-6-10-29(26)38-20-23-19-33(30(35)39-23)31(2,3)17-22-18-32-27-8-5-4-7-25(22)27/h4-16,18,23,32H,17,19-20H2,1-3H3/t23-/m0/s1
InChIKeyBSQBKZSVRYPOML-QHCPKHFHSA-N
MW557.67 g/mol
LogP5.89
Rot. Bonds8

About (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one

(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one (PubChem CID 14179312) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one
PubChem CID14179312
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(OC[C@@H]4CN(C(C)(C)Cc5c[nH]c6ccccc56)C(=O)O4)cccc32)cc1
InChIInChI=1S/C31H31N3O5S/c1-21-11-13-24(14-12-21)40(36,37)34-16-15-26-28(34)9-6-10-29(26)38-20-23-19-33(30(35)39-23)31(2,3)17-22-18-32-27-8-5-4-7-25(22)27/h4-16,18,23,32H,17,19-20H2,1-3H3/t23-/m0/s1
InChIKeyBSQBKZSVRYPOML-QHCPKHFHSA-N
XLogP5.89
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

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CID 2767805
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate
CID 122177383
5-(1H-indol-4-yloxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 12898199
3-(2-methyl-1-phenylpropan-2-yl)-5-[[2-(2-prop-2-enoxyethoxymethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
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1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one (CID 14179312) is (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)n2ccc3c(OC[C@@H]4CN(C(C)(C)Cc5c[nH]c6ccccc56)C(=O)O4)cccc32)cc1.
What is the InChIKey of (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is BSQBKZSVRYPOML-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-21-11-13-24(14-12-21)40(36,37)34-16-15-26-28(34)9-6-10-29(26)38-20-23-19-33(30(35)39-23)31(2,3)17-22-18-32-27-8-5-4-7-25(22)27/h4-16,18,23,32H,17,19-20H2,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one?
(5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 557.67 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[[1-(4-methylphenyl)sulfonylindol-4-yl]oxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 14179312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).