[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate

C20H20N5O5P — CID 53247621

IUPAC[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(O)O)cnn4C)cn2C
InChIInChI=1S/C20H20N5O5P/c1-23-10-16(14-6-13(29-3)4-5-17(14)23)18-7-15-19-12(9-22-24(19)2)8-21-20(15)25(18)11-30-31(26,27)28/h4-10H,11H2,1-3H3,(H2,26,27,28)
InChIKeyYXONAHOKEUVWBW-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.16
Rot. Bonds5

About [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate

[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate (PubChem CID 53247621) has the molecular formula C20H20N5O5P and a molecular weight of 441.38 g/mol. Its IUPAC name is [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate
PubChem CID53247621
Molecular FormulaC20H20N5O5P
Molecular Weight441.38 g/mol
Exact Mass441.12
IUPAC Name[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(O)O)cnn4C)cn2C
InChIInChI=1S/C20H20N5O5P/c1-23-10-16(14-6-13(29-3)4-5-17(14)23)18-7-15-19-12(9-22-24(19)2)8-21-20(15)25(18)11-30-31(26,27)28/h4-10H,11H2,1-3H3,(H2,26,27,28)
InChIKeyYXONAHOKEUVWBW-UHFFFAOYSA-N
XLogP3.16
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate?
The IUPAC name of [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate (CID 53247621) is [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate?
The canonical SMILES for [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(O)O)cnn4C)cn2C.
What is the InChIKey of [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate?
The InChIKey is YXONAHOKEUVWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O5P/c1-23-10-16(14-6-13(29-3)4-5-17(14)23)18-7-15-19-12(9-22-24(19)2)8-21-20(15)25(18)11-30-31(26,27)28/h4-10H,11H2,1-3H3,(H2,26,27,28).
What are the key properties of [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate?
[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate has a molecular weight of 441.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53247621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).