2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)

C57H59N3O9 — CID 162247265

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
SMILESCCC(CO)(CO)CO.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/3C17H15NO2.C6H14O3/c3*19-17(20)11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18-16;1-2-6(3-7,4-8)5-9/h3*1-10,14,18H,11H2,(H,19,20);7-9H,2-5H2,1H3
InChIKeyZXMULLCBRYYTDO-UHFFFAOYSA-N
MW930.11 g/mol
LogP10.68
Rot. Bonds16

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid) (PubChem CID 162247265) has the molecular formula C57H59N3O9 and a molecular weight of 930.11 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
PubChem CID162247265
Molecular FormulaC57H59N3O9
Molecular Weight930.11 g/mol
Exact Mass929.43
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
SMILESCCC(CO)(CO)CO.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/3C17H15NO2.C6H14O3/c3*19-17(20)11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18-16;1-2-6(3-7,4-8)5-9/h3*1-10,14,18H,11H2,(H,19,20);7-9H,2-5H2,1H3
InChIKeyZXMULLCBRYYTDO-UHFFFAOYSA-N
XLogP10.68
TPSA219.96 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.11
LogP ≤ 510.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
(3S)-3-(1H-indol-2-yl)-1,3-diphenylpropan-1-one
CID 50901499
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
CID 158848214
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897
(1R)-3-amino-1-(1H-indol-2-yl)propan-1-ol
CID 96625080
3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid
CID 82776961

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid) (CID 162247265) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid) is CCC(CO)(CO)CO.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.O=C(O)CC(c1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)?
The InChIKey is ZXMULLCBRYYTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H15NO2.C6H14O3/c3*19-17(20)11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18-16;1-2-6(3-7,4-8)5-9/h3*1-10,14,18H,11H2,(H,19,20);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid) has a molecular weight of 930.11 g/mol, XLogP of 10.68, 16 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid) is sourced from PubChem (CID 162247265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).