methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate

C19H20N2O6S — CID 9277502

IUPACmethyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C19H20N2O6S/c1-27-19(24)16(12-22)20-18(23)14-6-4-7-15(11-14)28(25,26)21-10-9-13-5-2-3-8-17(13)21/h2-8,11,16,22H,9-10,12H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyKLQPNZJXSHRCHP-MRXNPFEDSA-N
MW404.44 g/mol
LogP0.70
Rot. Bonds6

About methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate (PubChem CID 9277502) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate
PubChem CID9277502
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C19H20N2O6S/c1-27-19(24)16(12-22)20-18(23)14-6-4-7-15(11-14)28(25,26)21-10-9-13-5-2-3-8-17(13)21/h2-8,11,16,22H,9-10,12H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyKLQPNZJXSHRCHP-MRXNPFEDSA-N
XLogP0.70
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204709
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propan-2-ylphenyl)benzamide
CID 7958230
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286296
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286297
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 7924074

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate (CID 9277502) is methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is KLQPNZJXSHRCHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-27-19(24)16(12-22)20-18(23)14-6-4-7-15(11-14)28(25,26)21-10-9-13-5-2-3-8-17(13)21/h2-8,11,16,22H,9-10,12H2,1H3,(H,20,23)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 404.44 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).