3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide

C33H38F2N4O3 — CID 24952632

IUPAC3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide
SMILESCCN(CC)CCC(=O)N(CCc1c[nH]c2ccc(C)cc12)C(C(=O)Nc1ccc(F)cc1)c1ccc(OC)c(F)c1
InChIInChI=1S/C33H38F2N4O3/c1-5-38(6-2)17-16-31(40)39(18-15-24-21-36-29-13-7-22(3)19-27(24)29)32(23-8-14-30(42-4)28(35)20-23)33(41)37-26-11-9-25(34)10-12-26/h7-14,19-21,32,36H,5-6,15-18H2,1-4H3,(H,37,41)
InChIKeyJPWUAEGAMDBOIL-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.25
Rot. Bonds13

About 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide

3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide (PubChem CID 24952632) has the molecular formula C33H38F2N4O3 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide
PubChem CID24952632
Molecular FormulaC33H38F2N4O3
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide
SMILESCCN(CC)CCC(=O)N(CCc1c[nH]c2ccc(C)cc12)C(C(=O)Nc1ccc(F)cc1)c1ccc(OC)c(F)c1
InChIInChI=1S/C33H38F2N4O3/c1-5-38(6-2)17-16-31(40)39(18-15-24-21-36-29-13-7-22(3)19-27(24)29)32(23-8-14-30(42-4)28(35)20-23)33(41)37-26-11-9-25(34)10-12-26/h7-14,19-21,32,36H,5-6,15-18H2,1-4H3,(H,37,41)
InChIKeyJPWUAEGAMDBOIL-UHFFFAOYSA-N
XLogP6.25
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide (CID 24952632) is 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide is CCN(CC)CCC(=O)N(CCc1c[nH]c2ccc(C)cc12)C(C(=O)Nc1ccc(F)cc1)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is JPWUAEGAMDBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O3/c1-5-38(6-2)17-16-31(40)39(18-15-24-21-36-29-13-7-22(3)19-27(24)29)32(23-8-14-30(42-4)28(35)20-23)33(41)37-26-11-9-25(34)10-12-26/h7-14,19-21,32,36H,5-6,15-18H2,1-4H3,(H,37,41).
What are the key properties of 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide?
3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 576.69 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[2-(4-fluoroanilino)-1-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 24952632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).