[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate

C13H21N2O4P — CID 175491938

IUPAC[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate
SMILESCCN(C)CCC1CNc2cc(OP(=O)(O)O)ccc21
InChIInChI=1S/C13H21N2O4P/c1-3-15(2)7-6-10-9-14-13-8-11(4-5-12(10)13)19-20(16,17)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyMOAKQCWHAHOSHW-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.01
Rot. Bonds6

About [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate

[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate (PubChem CID 175491938) has the molecular formula C13H21N2O4P and a molecular weight of 300.30 g/mol. Its IUPAC name is [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate
PubChem CID175491938
Molecular FormulaC13H21N2O4P
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate
SMILESCCN(C)CCC1CNc2cc(OP(=O)(O)O)ccc21
InChIInChI=1S/C13H21N2O4P/c1-3-15(2)7-6-10-9-14-13-8-11(4-5-12(10)13)19-20(16,17)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyMOAKQCWHAHOSHW-UHFFFAOYSA-N
XLogP2.01
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate (CID 175491938) is [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate is CCN(C)CCC1CNc2cc(OP(=O)(O)O)ccc21.
What is the InChIKey of [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate?
The InChIKey is MOAKQCWHAHOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O4P/c1-3-15(2)7-6-10-9-14-13-8-11(4-5-12(10)13)19-20(16,17)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate?
[3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate has a molecular weight of 300.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indol-6-yl] dihydrogen phosphate is sourced from PubChem (CID 175491938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).