1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid

C14H21N2O4P — CID 156821130

IUPAC1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
SMILESCC(Oc1cccc2[nH]cc(CCN(C)C)c12)P(=O)(O)O
InChIInChI=1S/C14H21N2O4P/c1-10(21(17,18)19)20-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9-10,15H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyDRAOUYQMKHANEI-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.17
Rot. Bonds6

About 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid

1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid (PubChem CID 156821130) has the molecular formula C14H21N2O4P and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
PubChem CID156821130
Molecular FormulaC14H21N2O4P
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Name1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
SMILESCC(Oc1cccc2[nH]cc(CCN(C)C)c12)P(=O)(O)O
InChIInChI=1S/C14H21N2O4P/c1-10(21(17,18)19)20-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9-10,15H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyDRAOUYQMKHANEI-UHFFFAOYSA-N
XLogP2.17
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl propan-2-yl carbonate
CID 176589120
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl 2-aminoacetate
CID 176589084
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl ethyl carbonate
CID 176589116
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl oxetan-3-yl carbonate
CID 176589010

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid (CID 156821130) is 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid is CC(Oc1cccc2[nH]cc(CCN(C)C)c12)P(=O)(O)O.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid?
The InChIKey is DRAOUYQMKHANEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O4P/c1-10(21(17,18)19)20-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9-10,15H,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid?
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid has a molecular weight of 312.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid is sourced from PubChem (CID 156821130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).