[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C26H26N2O6S — CID 46626026

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-17-15-19-7-4-5-10-24(19)28(17)35(31,32)23-9-6-8-20(16-23)26(30)34-18(2)25(29)27-21-11-13-22(33-3)14-12-21/h4-14,16-18H,15H2,1-3H3,(H,27,29)
InChIKeyUSVZEIZRXCGVNY-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.02
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 46626026) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID46626026
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-17-15-19-7-4-5-10-24(19)28(17)35(31,32)23-9-6-8-20(16-23)26(30)34-18(2)25(29)27-21-11-13-22(33-3)14-12-21/h4-14,16-18H,15H2,1-3H3,(H,27,29)
InChIKeyUSVZEIZRXCGVNY-UHFFFAOYSA-N
XLogP4.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42968607
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2638069
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626028
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42973924
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 98295833
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46625677
N-(2,5-dimethoxyphenyl)-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 2349220
N-[2-(4-methoxyphenyl)ethyl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 4876869
[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2347471

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 46626026) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is USVZEIZRXCGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-17-15-19-7-4-5-10-24(19)28(17)35(31,32)23-9-6-8-20(16-23)26(30)34-18(2)25(29)27-21-11-13-22(33-3)14-12-21/h4-14,16-18H,15H2,1-3H3,(H,27,29).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 494.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 46626026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).