2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide

C20H20FN3O4S — CID 78837538

IUPAC2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C20H20FN3O4S/c1-12(25)23-19(9-13-11-22-17-6-4-3-5-15(13)17)20(26)24-18-10-14(29(2,27)28)7-8-16(18)21/h3-8,10-11,19,22H,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJVDPOCSQDJBLFJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.40
Rot. Bonds6

About 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide

2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 78837538) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
PubChem CID78837538
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C20H20FN3O4S/c1-12(25)23-19(9-13-11-22-17-6-4-3-5-15(13)17)20(26)24-18-10-14(29(2,27)28)7-8-16(18)21/h3-8,10-11,19,22H,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJVDPOCSQDJBLFJ-UHFFFAOYSA-N
XLogP2.40
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate
CID 78845055
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
2-acetamido-N-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)propanamide
CID 19818816
2-acetamido-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 43926506

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide (CID 78837538) is 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is JVDPOCSQDJBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12(25)23-19(9-13-11-22-17-6-4-3-5-15(13)17)20(26)24-18-10-14(29(2,27)28)7-8-16(18)21/h3-8,10-11,19,22H,9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide?
2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 417.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 78837538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).