2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H20FN3O4 — CID 5350486

IUPAC2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/b19-10-
InChIKeyJPFOIBXQRIEWIH-GRSHGNNSSA-N
MW409.42 g/mol
LogP2.60
Rot. Bonds7

About 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 5350486) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID5350486
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/b19-10-
InChIKeyJPFOIBXQRIEWIH-GRSHGNNSSA-N
XLogP2.60
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 5350486) is 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JPFOIBXQRIEWIH-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/b19-10-.
What are the key properties of 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 409.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5350486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).