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

C30H36N2O6 — CID 68521382

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
SMILESCOc1cccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)c1.NC(CO)(CO)CO
InChIInChI=1S/C26H25NO3.C4H11NO3/c1-30-23-9-5-6-19(16-23)10-13-21-18-27(22-7-3-2-4-8-22)25-14-11-20(17-24(21)25)12-15-26(28)29;5-4(1-6,2-7)3-8/h2-9,11,14,16-18H,10,12-13,15H2,1H3,(H,28,29);6-8H,1-3,5H2
InChIKeyODTOCRYJRAWNBP-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.10
Rot. Bonds11

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid (PubChem CID 68521382) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
PubChem CID68521382
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
SMILESCOc1cccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)c1.NC(CO)(CO)CO
InChIInChI=1S/C26H25NO3.C4H11NO3/c1-30-23-9-5-6-19(16-23)10-13-21-18-27(22-7-3-2-4-8-22)25-14-11-20(17-24(21)25)12-15-26(28)29;5-4(1-6,2-7)3-8/h2-9,11,14,16-18H,10,12-13,15H2,1H3,(H,28,29);6-8H,1-3,5H2
InChIKeyODTOCRYJRAWNBP-UHFFFAOYSA-N
XLogP3.10
TPSA138.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid (CID 68521382) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid is COc1cccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)c1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
The InChIKey is ODTOCRYJRAWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3.C4H11NO3/c1-30-23-9-5-6-19(16-23)10-13-21-18-27(22-7-3-2-4-8-22)25-14-11-20(17-24(21)25)12-15-26(28)29;5-4(1-6,2-7)3-8/h2-9,11,14,16-18H,10,12-13,15H2,1H3,(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-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(3-methoxyphenyl)ethyl]-1-phenylindol-5-yl]propanoic acid is sourced from PubChem (CID 68521382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).