(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide

C23H24N4O7S2 — CID 175597189

IUPAC(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide
SMILESCOc1ccc(-c2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)CS(C)(=O)=O)on2)cc1
InChIInChI=1S/C23H24N4O7S2/c1-33-17-9-7-15(8-10-17)20-12-22(34-26-20)25-23(28)21(27-36(31,32)14-35(2,29)30)11-16-13-24-19-6-4-3-5-18(16)19/h3-10,12-13,21,24,27H,11,14H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyGJQOUHXSCWDSBE-NRFANRHFSA-N
MW532.60 g/mol
LogP2.30
Rot. Bonds10

About (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide

(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide (PubChem CID 175597189) has the molecular formula C23H24N4O7S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide
PubChem CID175597189
Molecular FormulaC23H24N4O7S2
Molecular Weight532.60 g/mol
Exact Mass532.11
IUPAC Name(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide
SMILESCOc1ccc(-c2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)CS(C)(=O)=O)on2)cc1
InChIInChI=1S/C23H24N4O7S2/c1-33-17-9-7-15(8-10-17)20-12-22(34-26-20)25-23(28)21(27-36(31,32)14-35(2,29)30)11-16-13-24-19-6-4-3-5-18(16)19/h3-10,12-13,21,24,27H,11,14H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyGJQOUHXSCWDSBE-NRFANRHFSA-N
XLogP2.30
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-(1H-indol-3-yl)acetamide
CID 56530041
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
CID 97233892
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 67218406
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide (CID 175597189) is (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide is COc1ccc(-c2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)CS(C)(=O)=O)on2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide?
The InChIKey is GJQOUHXSCWDSBE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O7S2/c1-33-17-9-7-15(8-10-17)20-12-22(34-26-20)25-23(28)21(27-36(31,32)14-35(2,29)30)11-16-13-24-19-6-4-3-5-18(16)19/h3-10,12-13,21,24,27H,11,14H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide?
(2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide has a molecular weight of 532.60 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(methylsulfonylmethylsulfonylamino)propanamide is sourced from PubChem (CID 175597189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).