(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol

C21H22N2O3 — CID 156582371

IUPAC(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
SMILESOCCc1c([C@H](c2c[nH]c3ccccc23)[C@H](O)CO)[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19-,20-/m1/s1
InChIKeyGTKKLIYNQCXJMH-WOJBJXKFSA-N
MW350.42 g/mol
LogP2.67
Rot. Bonds6

About (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol

(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol (PubChem CID 156582371) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
PubChem CID156582371
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
SMILESOCCc1c([C@H](c2c[nH]c3ccccc23)[C@H](O)CO)[nH]c2ccccc12
InChIInChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19-,20-/m1/s1
InChIKeyGTKKLIYNQCXJMH-WOJBJXKFSA-N
XLogP2.67
TPSA92.27 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol?
The IUPAC name of (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol (CID 156582371) is (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol?
The canonical SMILES for (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol is OCCc1c([C@H](c2c[nH]c3ccccc23)[C@H](O)CO)[nH]c2ccccc12.
What is the InChIKey of (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol?
The InChIKey is GTKKLIYNQCXJMH-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19-,20-/m1/s1.
What are the key properties of (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol?
(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol has a molecular weight of 350.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol is sourced from PubChem (CID 156582371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).