[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C22H22FN3O4 — CID 7958788

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-16-8-10-17(11-9-16)26-20(27)13-25-21(28)14-30-22(29)7-3-4-15-12-24-19-6-2-1-5-18(15)19/h1-2,5-6,8-12,24H,3-4,7,13-14H2,(H,25,28)(H,26,27)
InChIKeyHMLCAJYRMCEOJN-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.93
Rot. Bonds9

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 7958788) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID7958788
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-16-8-10-17(11-9-16)26-20(27)13-25-21(28)14-30-22(29)7-3-4-15-12-24-19-6-2-1-5-18(15)19/h1-2,5-6,8-12,24H,3-4,7,13-14H2,(H,25,28)(H,26,27)
InChIKeyHMLCAJYRMCEOJN-UHFFFAOYSA-N
XLogP2.93
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 9016665
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 41427385
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2475685
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169511

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 7958788) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is HMLCAJYRMCEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-16-8-10-17(11-9-16)26-20(27)13-25-21(28)14-30-22(29)7-3-4-15-12-24-19-6-2-1-5-18(15)19/h1-2,5-6,8-12,24H,3-4,7,13-14H2,(H,25,28)(H,26,27).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 411.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 7958788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).