[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C20H18F2N2O5S — CID 55463952

IUPAC[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18F2N2O5S/c21-20(22)30(27,28)15-8-6-14(7-9-15)24-18(25)12-29-19(26)10-5-13-11-23-17-4-2-1-3-16(13)17/h1-4,6-9,11,20,23H,5,10,12H2,(H,24,25)
InChIKeyDMBCRXLRPNVDSF-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.28
Rot. Bonds8

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 55463952) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID55463952
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18F2N2O5S/c21-20(22)30(27,28)15-8-6-14(7-9-15)24-18(25)12-29-19(26)10-5-13-11-23-17-4-2-1-3-16(13)17/h1-4,6-9,11,20,23H,5,10,12H2,(H,24,25)
InChIKeyDMBCRXLRPNVDSF-UHFFFAOYSA-N
XLogP3.28
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2604349
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
(2-anilino-2-oxoethyl) 2-(1H-indol-3-yl)acetate
CID 2389061
N-(4-ethylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
CID 42021517
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605262
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169307
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1H-indol-3-yl)acetate
CID 4802171
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 5026554

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 55463952) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is DMBCRXLRPNVDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c21-20(22)30(27,28)15-8-6-14(7-9-15)24-18(25)12-29-19(26)10-5-13-11-23-17-4-2-1-3-16(13)17/h1-4,6-9,11,20,23H,5,10,12H2,(H,24,25).
What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 436.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55463952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).