3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid

C22H23FN2O4 — CID 59369191

IUPAC3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid
SMILESCC(=O)N(Cc1cccc2c1N(C(C)=O)CC2)c1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C22H23FN2O4/c1-14(26)24-11-10-17-4-3-5-18(22(17)24)13-25(15(2)27)19-8-6-16(20(23)12-19)7-9-21(28)29/h3-6,8,12H,7,9-11,13H2,1-2H3,(H,28,29)
InChIKeyYCZIXMJKJJZXDL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.31
Rot. Bonds6

About 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid

3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid (PubChem CID 59369191) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid
PubChem CID59369191
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid
SMILESCC(=O)N(Cc1cccc2c1N(C(C)=O)CC2)c1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C22H23FN2O4/c1-14(26)24-11-10-17-4-3-5-18(22(17)24)13-25(15(2)27)19-8-6-16(20(23)12-19)7-9-21(28)29/h3-6,8,12H,7,9-11,13H2,1-2H3,(H,28,29)
InChIKeyYCZIXMJKJJZXDL-UHFFFAOYSA-N
XLogP3.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid (CID 59369191) is 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid is CC(=O)N(Cc1cccc2c1N(C(C)=O)CC2)c1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid?
The InChIKey is YCZIXMJKJJZXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(26)24-11-10-17-4-3-5-18(22(17)24)13-25(15(2)27)19-8-6-16(20(23)12-19)7-9-21(28)29/h3-6,8,12H,7,9-11,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid?
3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl-[(1-acetyl-2,3-dihydroindol-7-yl)methyl]amino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).