1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol

C12H16N2O2 — CID 172578399

IUPAC1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
SMILESCN(C)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2O2/c1-14(2)12(15,16)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13,15-16H,7H2,1-2H3
InChIKeyZKCUPAZEPUNZNE-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.91
Rot. Bonds3

About 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol

1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol (PubChem CID 172578399) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol.

Molecular Properties

Compound Name1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
PubChem CID172578399
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
SMILESCN(C)C(O)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2O2/c1-14(2)12(15,16)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13,15-16H,7H2,1-2H3
InChIKeyZKCUPAZEPUNZNE-UHFFFAOYSA-N
XLogP0.91
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 156836272
CID 156836272
[1,1-dihydroxyethyl-[1,1-dihydroxy-2-(1H-indol-3-yl)ethyl]amino]methanetriol
CID 156836178
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
CID 156836279
CID 156836279
1-(1H-indol-3-yl)propan-2-ylidene-dimethylazanium
CID 164561468
2-(1H-indol-3-ylmethyl)-1,1-dimethylhydrazine
CID 83003617
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
N-(chloromethyl)-2-(1H-indol-3-yl)-N-methylethanamine
CID 115263517
[2-(1H-indol-3-yl)ethyl-methylamino]methanol
CID 115229481
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol?
The IUPAC name of 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol (CID 172578399) is 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol.
What is the SMILES notation for 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol?
The canonical SMILES for 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol is CN(C)C(O)(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol?
The InChIKey is ZKCUPAZEPUNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)12(15,16)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13,15-16H,7H2,1-2H3.
What are the key properties of 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol?
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol has a molecular weight of 220.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol is sourced from PubChem (CID 172578399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).