methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

C19H19NO6S — CID 11153480

IUPACmethyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H19NO6S/c1-12-7-9-13(10-8-12)27(24,25)20-11-15(14-5-3-4-6-16(14)20)17(21)18(22)19(23)26-2/h3-11,17-18,21-22H,1-2H3/t17-,18+/m0/s1
InChIKeyTWPAPEDEQKTGOQ-ZWKOTPCHSA-N
MW389.43 g/mol
LogP1.75
Rot. Bonds5

About methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (PubChem CID 11153480) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
PubChem CID11153480
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H19NO6S/c1-12-7-9-13(10-8-12)27(24,25)20-11-15(14-5-3-4-6-16(14)20)17(21)18(22)19(23)26-2/h3-11,17-18,21-22H,1-2H3/t17-,18+/m0/s1
InChIKeyTWPAPEDEQKTGOQ-ZWKOTPCHSA-N
XLogP1.75
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate
CID 101431627
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101097724
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The IUPAC name of methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (CID 11153480) is methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.
What is the SMILES notation for methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The canonical SMILES for methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is COC(=O)[C@H](O)[C@@H](O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The InChIKey is TWPAPEDEQKTGOQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-12-7-9-13(10-8-12)27(24,25)20-11-15(14-5-3-4-6-16(14)20)17(21)18(22)19(23)26-2/h3-11,17-18,21-22H,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate has a molecular weight of 389.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 11153480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).