(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol

C23H28N2O3 — CID 159659832

IUPAC(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol
SMILESCC[C@H](O)Cc1cc2ccccc2[nH]1.OC[C@H](O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C12H15NO.C11H13NO2/c1-2-11(14)8-10-7-9-5-3-4-6-12(9)13-10;13-7-10(14)6-9-5-8-3-1-2-4-11(8)12-9/h3-7,11,13-14H,2,8H2,1H3;1-5,10,12-14H,6-7H2/t11-;10-/m01/s1
InChIKeyMSQRZGMSQJZUKN-BGTWZZLMSA-N
MW380.49 g/mol
LogP3.54
Rot. Bonds6

About (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol

(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol (PubChem CID 159659832) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol
PubChem CID159659832
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol
SMILESCC[C@H](O)Cc1cc2ccccc2[nH]1.OC[C@H](O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C12H15NO.C11H13NO2/c1-2-11(14)8-10-7-9-5-3-4-6-12(9)13-10;13-7-10(14)6-9-5-8-3-1-2-4-11(8)12-9/h3-7,11,13-14H,2,8H2,1H3;1-5,10,12-14H,6-7H2/t11-;10-/m01/s1
InChIKeyMSQRZGMSQJZUKN-BGTWZZLMSA-N
XLogP3.54
TPSA92.27 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol with MolForge

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Related Compounds

1-(1H-indol-2-yl)butan-2-amine
CID 54026892
2-(1H-indol-2-yl)-1-phenylethanol
CID 102199311
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-2-ol
CID 175727434
2-(2,3,3-trimethylbutyl)-1H-indole
CID 23522829
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
2-(2-fluoroethyl)-1H-indole
CID 142633825
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
2-(4-fluoropentyl)-1H-indole
CID 170987599

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol?
The IUPAC name of (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol (CID 159659832) is (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol.
What is the SMILES notation for (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol?
The canonical SMILES for (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol is CC[C@H](O)Cc1cc2ccccc2[nH]1.OC[C@H](O)Cc1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol?
The InChIKey is MSQRZGMSQJZUKN-BGTWZZLMSA-N. The full InChI is InChI=1S/C12H15NO.C11H13NO2/c1-2-11(14)8-10-7-9-5-3-4-6-12(9)13-10;13-7-10(14)6-9-5-8-3-1-2-4-11(8)12-9/h3-7,11,13-14H,2,8H2,1H3;1-5,10,12-14H,6-7H2/t11-;10-/m01/s1.
What are the key properties of (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol?
(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol has a molecular weight of 380.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol is sourced from PubChem (CID 159659832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).