[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C20H16F2N2O5 — CID 2604349

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H16F2N2O5/c21-20(22)28-16-7-6-13(9-17(16)29-20)24-18(25)11-27-19(26)8-5-12-10-23-15-4-2-1-3-14(12)15/h1-4,6-7,9-10,23H,5,8,11H2,(H,24,25)
InChIKeyVLPAJKWGTREWGL-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.60
Rot. Bonds6

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 2604349) has the molecular formula C20H16F2N2O5 and a molecular weight of 402.35 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID2604349
Molecular FormulaC20H16F2N2O5
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H16F2N2O5/c21-20(22)28-16-7-6-13(9-17(16)29-20)24-18(25)11-27-19(26)8-5-12-10-23-15-4-2-1-3-14(12)15/h1-4,6-7,9-10,23H,5,8,11H2,(H,24,25)
InChIKeyVLPAJKWGTREWGL-UHFFFAOYSA-N
XLogP3.60
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 55463952
[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] 2-(4-acetamidophenyl)acetate
CID 8610417
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[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-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
(2-anilino-2-oxoethyl) 2-(1H-indol-3-yl)acetate
CID 2389061
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605262

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 2604349) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is VLPAJKWGTREWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O5/c21-20(22)28-16-7-6-13(9-17(16)29-20)24-18(25)11-27-19(26)8-5-12-10-23-15-4-2-1-3-14(12)15/h1-4,6-7,9-10,23H,5,8,11H2,(H,24,25).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 402.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2604349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).