methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate

C21H19F2N3O4 — CID 78845055

IUPACmethyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)c(F)cc1F
InChIInChI=1S/C21H19F2N3O4/c1-11(27)25-19(7-12-10-24-17-6-4-3-5-13(12)17)20(28)26-18-8-14(21(29)30-2)15(22)9-16(18)23/h3-6,8-10,19,24H,7H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIPIKYBDRGJFQRP-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.92
Rot. Bonds6

About methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate

methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate (PubChem CID 78845055) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate
PubChem CID78845055
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Namemethyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)c(F)cc1F
InChIInChI=1S/C21H19F2N3O4/c1-11(27)25-19(7-12-10-24-17-6-4-3-5-13(12)17)20(28)26-18-8-14(21(29)30-2)15(22)9-16(18)23/h3-6,8-10,19,24H,7H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIPIKYBDRGJFQRP-UHFFFAOYSA-N
XLogP2.92
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate with MolForge

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Related Compounds

2-acetamido-N-(2-fluoro-5-methylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
CID 78837538
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
2-acetamido-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 55468200
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide
CID 101405165
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 22691580

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate (CID 78845055) is methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)c(F)cc1F.
What is the InChIKey of methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate?
The InChIKey is IPIKYBDRGJFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-11(27)25-19(7-12-10-24-17-6-4-3-5-13(12)17)20(28)26-18-8-14(21(29)30-2)15(22)9-16(18)23/h3-6,8-10,19,24H,7H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 78845055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).