2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol

C14H20N2O2 — CID 107235824

IUPAC2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
SMILESCc1c(CNC(CO)CO)n(C)c2ccccc12
InChIInChI=1S/C14H20N2O2/c1-10-12-5-3-4-6-13(12)16(2)14(10)7-15-11(8-17)9-18/h3-6,11,15,17-18H,7-9H2,1-2H3
InChIKeyNZGNHQUALAATRY-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.93
Rot. Bonds5

About 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol

2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol (PubChem CID 107235824) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
PubChem CID107235824
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
SMILESCc1c(CNC(CO)CO)n(C)c2ccccc12
InChIInChI=1S/C14H20N2O2/c1-10-12-5-3-4-6-13(12)16(2)14(10)7-15-11(8-17)9-18/h3-6,11,15,17-18H,7-9H2,1-2H3
InChIKeyNZGNHQUALAATRY-UHFFFAOYSA-N
XLogP0.93
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dimethylindol-2-yl)methylamino]butan-1-ol
CID 107234805
3-[(1,3-dimethylindol-2-yl)methylamino]-2-methylbutan-1-ol
CID 107236217
N-[(1,3-dimethylindol-2-yl)methyl]-4-methoxybutan-2-amine
CID 107235779
(1S)-1-cyclopentyl-N-[(1,3-dimethylindol-2-yl)methyl]ethanamine
CID 107235986
2-N-[(1,3-dimethylindol-2-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 107235585
N-[(1,3-dimethylindol-2-yl)methyl]-4-methylpentan-1-amine
CID 107235433
2-[(1,3-dimethylindol-2-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 107236349
N-[(1,3-dimethylindol-2-yl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 107235503
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
N-[(1,3-dimethylindol-2-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 107235513
1-(2-chlorophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234583
N-[(1,3-dimethylindol-2-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 107235763

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol (CID 107235824) is 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol is Cc1c(CNC(CO)CO)n(C)c2ccccc12.
What is the InChIKey of 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol?
The InChIKey is NZGNHQUALAATRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-12-5-3-4-6-13(12)16(2)14(10)7-15-11(8-17)9-18/h3-6,11,15,17-18H,7-9H2,1-2H3.
What are the key properties of 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol?
2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol has a molecular weight of 248.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107235824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).