2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C24H23FN4O3 — CID 46912565

IUPAC2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(Cc1ccc(F)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCn1ccnc1
InChIInChI=1S/C24H23FN4O3/c25-19-7-5-17(6-8-19)13-23(30)28-22(24(31)32-12-11-29-10-9-26-16-29)14-18-15-27-21-4-2-1-3-20(18)21/h1-10,15-16,22,27H,11-14H2,(H,28,30)/t22-/m1/s1
InChIKeyTYTLIODAEIYDKX-JOCHJYFZSA-N
MW434.47 g/mol
LogP3.02
Rot. Bonds9

About 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 46912565) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID46912565
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(Cc1ccc(F)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCn1ccnc1
InChIInChI=1S/C24H23FN4O3/c25-19-7-5-17(6-8-19)13-23(30)28-22(24(31)32-12-11-29-10-9-26-16-29)14-18-15-27-21-4-2-1-3-20(18)21/h1-10,15-16,22,27H,11-14H2,(H,28,30)/t22-/m1/s1
InChIKeyTYTLIODAEIYDKX-JOCHJYFZSA-N
XLogP3.02
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 46912565) is 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is O=C(Cc1ccc(F)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is TYTLIODAEIYDKX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23FN4O3/c25-19-7-5-17(6-8-19)13-23(30)28-22(24(31)32-12-11-29-10-9-26-16-29)14-18-15-27-21-4-2-1-3-20(18)21/h1-10,15-16,22,27H,11-14H2,(H,28,30)/t22-/m1/s1.
What are the key properties of 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 434.47 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 46912565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).