2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid

C29H33FN2O5 — CID 68518103

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccc(F)cc1)cn2-c1ccccc1
InChIInChI=1S/C25H22FNO2.C4H11NO3/c26-21-12-7-18(8-13-21)6-11-20-17-27(22-4-2-1-3-5-22)24-14-9-19(16-23(20)24)10-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7-9,12-14,16-17H,6,10-11,15H2,(H,28,29);6-8H,1-3,5H2
InChIKeyIBHBTPGTMCDGTM-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.23
Rot. Bonds10

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid (PubChem CID 68518103) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
PubChem CID68518103
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccc(F)cc1)cn2-c1ccccc1
InChIInChI=1S/C25H22FNO2.C4H11NO3/c26-21-12-7-18(8-13-21)6-11-20-17-27(22-4-2-1-3-5-22)24-14-9-19(16-23(20)24)10-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7-9,12-14,16-17H,6,10-11,15H2,(H,28,29);6-8H,1-3,5H2
InChIKeyIBHBTPGTMCDGTM-UHFFFAOYSA-N
XLogP3.23
TPSA128.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid (CID 68518103) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccc(F)cc1)cn2-c1ccccc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The InChIKey is IBHBTPGTMCDGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2.C4H11NO3/c26-21-12-7-18(8-13-21)6-11-20-17-27(22-4-2-1-3-5-22)24-14-9-19(16-23(20)24)10-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7-9,12-14,16-17H,6,10-11,15H2,(H,28,29);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid has a molecular weight of 508.59 g/mol, XLogP of 3.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid is sourced from PubChem (CID 68518103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).