2-(1H-indol-7-ylmethylamino)propane-1,3-diol

C12H16N2O2 — CID 115655450

IUPAC2-(1H-indol-7-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCc1cccc2cc[nH]c12
InChIInChI=1S/C12H16N2O2/c15-7-11(8-16)14-6-10-3-1-2-9-4-5-13-12(9)10/h1-5,11,13-16H,6-8H2
InChIKeyRWJXUKRNGPHQDZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.61
Rot. Bonds5

About 2-(1H-indol-7-ylmethylamino)propane-1,3-diol

2-(1H-indol-7-ylmethylamino)propane-1,3-diol (PubChem CID 115655450) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(1H-indol-7-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(1H-indol-7-ylmethylamino)propane-1,3-diol
PubChem CID115655450
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(1H-indol-7-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCc1cccc2cc[nH]c12
InChIInChI=1S/C12H16N2O2/c15-7-11(8-16)14-6-10-3-1-2-9-4-5-13-12(9)10/h1-5,11,13-16H,6-8H2
InChIKeyRWJXUKRNGPHQDZ-UHFFFAOYSA-N
XLogP0.61
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-indol-7-ylmethyl)pentan-3-amine;hydrochloride
CID 115606795
3-(1H-indol-7-ylmethylamino)-4-methylpentan-1-ol
CID 103701053
N-(1H-indol-7-ylmethyl)-3,3-dimethylbutan-2-amine
CID 113234819
N-(1H-indol-7-ylmethyl)-4-methylpent-1-yn-3-amine
CID 114202006
(2R)-1-(1H-indol-7-ylmethylamino)propan-2-ol
CID 96903920
2-(1H-indol-7-yl)ethanol
CID 22556873
(1S)-N-(1H-indol-7-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 102911524
[1-(1H-indol-7-ylmethylamino)cyclobutyl]methanol
CID 113263647
(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
CID 166263969
(1S)-1-(2-bromophenyl)-N-(1H-indol-7-ylmethyl)ethanamine
CID 103880973
N-(1H-indol-7-ylmethyl)-5-methylhexan-1-amine
CID 113240682
2-[2-(1H-indol-7-yl)ethylamino]ethanol
CID 22556872

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-7-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-(1H-indol-7-ylmethylamino)propane-1,3-diol (CID 115655450) is 2-(1H-indol-7-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-(1H-indol-7-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-(1H-indol-7-ylmethylamino)propane-1,3-diol is OCC(CO)NCc1cccc2cc[nH]c12.
What is the InChIKey of 2-(1H-indol-7-ylmethylamino)propane-1,3-diol?
The InChIKey is RWJXUKRNGPHQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-7-11(8-16)14-6-10-3-1-2-9-4-5-13-12(9)10/h1-5,11,13-16H,6-8H2.
What are the key properties of 2-(1H-indol-7-ylmethylamino)propane-1,3-diol?
2-(1H-indol-7-ylmethylamino)propane-1,3-diol has a molecular weight of 220.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-7-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 115655450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).