ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate

C29H22BrF2N5O3S — CID 59225893

IUPACethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C29H22BrF2N5O3S/c1-2-40-26(38)23(13-18-15-34-22-10-6-5-8-20(18)22)36-27(39)29(31,32)41-28-35-16-25(30)37(28)24-12-11-17(14-33)19-7-3-4-9-21(19)24/h3-12,15-16,23,34H,2,13H2,1H3,(H,36,39)
InChIKeyZKSMGKXMZHRZMP-UHFFFAOYSA-N
MW638.49 g/mol
LogP6.12
Rot. Bonds9

About ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 59225893) has the molecular formula C29H22BrF2N5O3S and a molecular weight of 638.49 g/mol. Its IUPAC name is ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID59225893
Molecular FormulaC29H22BrF2N5O3S
Molecular Weight638.49 g/mol
Exact Mass637.06
IUPAC Nameethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C29H22BrF2N5O3S/c1-2-40-26(38)23(13-18-15-34-22-10-6-5-8-20(18)22)36-27(39)29(31,32)41-28-35-16-25(30)37(28)24-12-11-17(14-33)19-7-3-4-9-21(19)24/h3-12,15-16,23,34H,2,13H2,1H3,(H,36,39)
InChIKeyZKSMGKXMZHRZMP-UHFFFAOYSA-N
XLogP6.12
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
CID 158244587
ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
CID 149478786
[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
CID 91494453
potassium;2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetate;bis(2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetic acid);piperazine
CID 169426982
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 101150536
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 600253
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 59225893) is ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZKSMGKXMZHRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrF2N5O3S/c1-2-40-26(38)23(13-18-15-34-22-10-6-5-8-20(18)22)36-27(39)29(31,32)41-28-35-16-25(30)37(28)24-12-11-17(14-33)19-7-3-4-9-21(19)24/h3-12,15-16,23,34H,2,13H2,1H3,(H,36,39).
What are the key properties of ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 638.49 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 59225893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).