(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol

C20H20N2O2 — CID 131853579

IUPAC(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol
SMILESO[C@@H](Cn1ccc2ccccc21)[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C20H20N2O2/c23-19(13-21-11-9-15-5-1-3-7-17(15)21)20(24)14-22-12-10-16-6-2-4-8-18(16)22/h1-12,19-20,23-24H,13-14H2/t19-,20-/m0/s1
InChIKeyZDZZSFKQIQHSID-PMACEKPBSA-N
MW320.39 g/mol
LogP3.02
Rot. Bonds5

About (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol

(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol (PubChem CID 131853579) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol
PubChem CID131853579
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol
SMILESO[C@@H](Cn1ccc2ccccc21)[C@@H](O)Cn1ccc2ccccc21
InChIInChI=1S/C20H20N2O2/c23-19(13-21-11-9-15-5-1-3-7-17(15)21)20(24)14-22-12-10-16-6-2-4-8-18(16)22/h1-12,19-20,23-24H,13-14H2/t19-,20-/m0/s1
InChIKeyZDZZSFKQIQHSID-PMACEKPBSA-N
XLogP3.02
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-indol-1-ylpropan-2-amine
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sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate
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CID 4250136
1-indol-1-yl-N,N-dimethylpropan-2-amine
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(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-indol-1-ylpropan-2-ol
CID 1248606
(2S)-1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol
CID 6926658
1-anilino-3-indol-1-ylpropan-2-ol;oxalic acid
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CID 174305371

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol?
The IUPAC name of (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol (CID 131853579) is (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol.
What is the SMILES notation for (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol?
The canonical SMILES for (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol is O[C@@H](Cn1ccc2ccccc21)[C@@H](O)Cn1ccc2ccccc21.
What is the InChIKey of (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol?
The InChIKey is ZDZZSFKQIQHSID-PMACEKPBSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19(13-21-11-9-15-5-1-3-7-17(15)21)20(24)14-22-12-10-16-6-2-4-8-18(16)22/h1-12,19-20,23-24H,13-14H2/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol?
(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol has a molecular weight of 320.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol is sourced from PubChem (CID 131853579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).