ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate

C25H23FN4O3 — CID 92896277

IUPACethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(-c2ccncc2)[nH]c2ccc(F)cc12)c1ccccc1
InChIInChI=1S/C25H23FN4O3/c1-2-33-22(31)15-21(16-6-4-3-5-7-16)29-25(32)30-24-19-14-18(26)8-9-20(19)28-23(24)17-10-12-27-13-11-17/h3-14,21,28H,2,15H2,1H3,(H2,29,30,32)/t21-/m0/s1
InChIKeyBXWMBPGEFIRPMS-NRFANRHFSA-N
MW446.48 g/mol
LogP5.18
Rot. Bonds7

About ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 92896277) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID92896277
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Nameethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(-c2ccncc2)[nH]c2ccc(F)cc12)c1ccccc1
InChIInChI=1S/C25H23FN4O3/c1-2-33-22(31)15-21(16-6-4-3-5-7-16)29-25(32)30-24-19-14-18(26)8-9-20(19)28-23(24)17-10-12-27-13-11-17/h3-14,21,28H,2,15H2,1H3,(H2,29,30,32)/t21-/m0/s1
InChIKeyBXWMBPGEFIRPMS-NRFANRHFSA-N
XLogP5.18
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate
CID 46386793
1-(4-ethoxyphenyl)-3-(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)urea
CID 46386775
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
CID 140935864
ethyl (3R)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95288023
ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95134563
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1R)-1-pyridin-4-ylethyl]propanamide
CID 25326081
ethyl (3S)-3-(3-fluorophenyl)-3-(1H-indole-3-carbonylamino)propanoate
CID 163773254
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
(3R)-3-[(4-fluorophenyl)carbamoylamino]-N,N-dimethyl-3-phenylpropanamide
CID 94782805

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate (CID 92896277) is ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(-c2ccncc2)[nH]c2ccc(F)cc12)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is BXWMBPGEFIRPMS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-2-33-22(31)15-21(16-6-4-3-5-7-16)29-25(32)30-24-19-14-18(26)8-9-20(19)28-23(24)17-10-12-27-13-11-17/h3-14,21,28H,2,15H2,1H3,(H2,29,30,32)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 446.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 92896277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).