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

C31H38N2O6 — CID 68522863

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCCOc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIInChI=1S/C27H27NO3.C4H11NO3/c1-2-31-24-14-12-23(13-15-24)28-19-22(11-8-20-6-4-3-5-7-20)25-18-21(9-16-26(25)28)10-17-27(29)30;5-4(1-6,2-7)3-8/h3-7,9,12-16,18-19H,2,8,10-11,17H2,1H3,(H,29,30);6-8H,1-3,5H2
InChIKeySYGFDVPJNPWMRK-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.49
Rot. Bonds12

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68522863) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68522863
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCCOc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIInChI=1S/C27H27NO3.C4H11NO3/c1-2-31-24-14-12-23(13-15-24)28-19-22(11-8-20-6-4-3-5-7-20)25-18-21(9-16-26(25)28)10-17-27(29)30;5-4(1-6,2-7)3-8/h3-7,9,12-16,18-19H,2,8,10-11,17H2,1H3,(H,29,30);6-8H,1-3,5H2
InChIKeySYGFDVPJNPWMRK-UHFFFAOYSA-N
XLogP3.49
TPSA138.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
FXIa-IN-7
CID 146672980
5-Benzyloxyindole-3-acetic acid
CID 96340
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
N-{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}-3-(1H-indol-1-yl)propanamide
CID 54689029
5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
4-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxy)-butyric acid
CID 10157472
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
1-(3-Hydroxypropyl)-5-[2-[2-(2-phenylmethoxyphenoxy)ethylamino]propyl]indole-7-carboxamide
CID 127044912
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68522863) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-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-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is CCOc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is SYGFDVPJNPWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3.C4H11NO3/c1-2-31-24-14-12-23(13-15-24)28-19-22(11-8-20-6-4-3-5-7-20)25-18-21(9-16-26(25)28)10-17-27(29)30;5-4(1-6,2-7)3-8/h3-7,9,12-16,18-19H,2,8,10-11,17H2,1H3,(H,29,30);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 534.65 g/mol, XLogP of 3.49, 12 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-[1-(4-ethoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68522863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).