(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol

C13H16N2O3 — CID 156821025

IUPAC(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol
SMILESOc1cccc2[nH]cc(C(O)(O)C3CCCN3)c12
InChIInChI=1S/C13H16N2O3/c16-10-4-1-3-9-12(10)8(7-15-9)13(17,18)11-5-2-6-14-11/h1,3-4,7,11,14-18H,2,5-6H2
InChIKeyBQBIXXWAHXULMC-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.76
Rot. Bonds2

About (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol

(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol (PubChem CID 156821025) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol.

Molecular Properties

Compound Name(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol
PubChem CID156821025
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol
SMILESOc1cccc2[nH]cc(C(O)(O)C3CCCN3)c12
InChIInChI=1S/C13H16N2O3/c16-10-4-1-3-9-12(10)8(7-15-9)13(17,18)11-5-2-6-14-11/h1,3-4,7,11,14-18H,2,5-6H2
InChIKeyBQBIXXWAHXULMC-UHFFFAOYSA-N
XLogP0.76
TPSA88.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[hydroxy(pyrrolidin-2-yl)methyl]-1H-indole-4-carbonitrile
CID 114015809
alpha,alpha-Diphenyl-2-pyrrolidinemethanol borane
CID 19782534
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
3-[(2S)-2-amino-2-(1,3-oxazolidin-2-yl)propyl]-1H-indol-4-ol
CID 70977912
1-(3-methylphenyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141493
1-(2-methylthiophen-3-yl)-1-pyrrolidin-2-ylethanol
CID 130826239
CID 67851799
CID 67851799
bis(4-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 6544419
(4-propoxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanol
CID 83162582
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 138485227
cyclohexyl-phenyl-pyrrolidin-2-ylmethanol
CID 166041148
1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 155010547

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol?
The IUPAC name of (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol (CID 156821025) is (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol.
What is the SMILES notation for (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol?
The canonical SMILES for (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol is Oc1cccc2[nH]cc(C(O)(O)C3CCCN3)c12.
What is the InChIKey of (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol?
The InChIKey is BQBIXXWAHXULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-10-4-1-3-9-12(10)8(7-15-9)13(17,18)11-5-2-6-14-11/h1,3-4,7,11,14-18H,2,5-6H2.
What are the key properties of (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol?
(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol has a molecular weight of 248.28 g/mol, XLogP of 0.76, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol is sourced from PubChem (CID 156821025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).