[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate

C13H19N2O4P — CID 162744827

IUPAC[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
SMILESCc1ccc(OP(=O)(O)O)c2c(CCN(C)C)c[nH]c12
InChIInChI=1S/C13H19N2O4P/c1-9-4-5-11(19-20(16,17)18)12-10(6-7-15(2)3)8-14-13(9)12/h4-5,8,14H,6-7H2,1-3H3,(H2,16,17,18)
InChIKeyMVEPADHZIXCGAL-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.05
Rot. Bonds5

About [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate

[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 162744827) has the molecular formula C13H19N2O4P and a molecular weight of 298.28 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
PubChem CID162744827
Molecular FormulaC13H19N2O4P
Molecular Weight298.28 g/mol
Exact Mass298.11
IUPAC Name[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
SMILESCc1ccc(OP(=O)(O)O)c2c(CCN(C)C)c[nH]c12
InChIInChI=1S/C13H19N2O4P/c1-9-4-5-11(19-20(16,17)18)12-10(6-7-15(2)3)8-14-13(9)12/h4-5,8,14H,6-7H2,1-3H3,(H2,16,17,18)
InChIKeyMVEPADHZIXCGAL-UHFFFAOYSA-N
XLogP2.05
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.05
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

[8-[2-(dimethylamino)ethyl]naphthalen-1-yl] dihydrogen phosphate
CID 178091436
N,N-diethyl-2-(4-methoxy-7-methyl-1H-indol-3-yl)ethanamine
CID 168946921
[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate
CID 167469026
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethylphosphonic acid
CID 156821130
2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 11014184
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
[2-[2-(dimethylamino)ethyl]-4-methylphenoxy]-(4-methylphenyl)phosphinic acid
CID 71401644
2-(4,7-dimethyl-1H-indol-3-yl)acetic acid
CID 22751
2-(4,7-dimethyl-1H-indol-3-yl)ethanamine;hydrochloride
CID 18702258
2-(4-fluoro-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 10082834
3-[2-(dimethylamino)ethyl]-5,6,7-trifluoro-1H-indol-4-ol
CID 164763881
2-[7-fluoro-4-(methoxymethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 90836663

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate (CID 162744827) is [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate is Cc1ccc(OP(=O)(O)O)c2c(CCN(C)C)c[nH]c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is MVEPADHZIXCGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4P/c1-9-4-5-11(19-20(16,17)18)12-10(6-7-15(2)3)8-14-13(9)12/h4-5,8,14H,6-7H2,1-3H3,(H2,16,17,18).
What are the key properties of [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate?
[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 298.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 162744827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).