2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

C29H33ClN2O5 — CID 68522193

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2.C4H11NO3/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29);6-8H,1-3,5H2
InChIKeyUHACFLJNOJXIFC-UHFFFAOYSA-N
MW525.05 g/mol
LogP3.75
Rot. Bonds10

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68522193) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68522193
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2.C4H11NO3/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29);6-8H,1-3,5H2
InChIKeyUHACFLJNOJXIFC-UHFFFAOYSA-N
XLogP3.75
TPSA128.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.75
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-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68522193) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is UHACFLJNOJXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2.C4H11NO3/c26-21-10-12-22(13-11-21)27-17-20(9-6-18-4-2-1-3-5-18)23-16-19(7-14-24(23)27)8-15-25(28)29;5-4(1-6,2-7)3-8/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 525.05 g/mol, XLogP of 3.75, 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-[1-(4-chlorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68522193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).