[11-(5-methoxy-1-methyl-6,7-dihydroindol-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

C20H22N5O5P — CID 163591540

IUPAC[11-(5-methoxy-1-methyl-6,7-dihydroindol-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
SMILESCOC1=Cc2c(-c3cc4c5c(cnc4n3COP(=O)(O)O)cnn5C)cn(C)c2CC1
InChIInChI=1S/C20H22N5O5P/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/h6-10H,4-5,11H2,1-3H3,(H2,26,27,28)
InChIKeyGPXQHVKAQWSUSZ-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.93
Rot. Bonds5

About [11-(5-methoxy-1-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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 163591540) has the molecular formula C20H22N5O5P and a molecular weight of 443.40 g/mol. Its IUPAC name is [11-(5-methoxy-1-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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 CID163591540
Molecular FormulaC20H22N5O5P
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name[11-(5-methoxy-1-methyl-6,7-dihydroindol-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
SMILESCOC1=Cc2c(-c3cc4c5c(cnc4n3COP(=O)(O)O)cnn5C)cn(C)c2CC1
InChIInChI=1S/C20H22N5O5P/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/h6-10H,4-5,11H2,1-3H3,(H2,26,27,28)
InChIKeyGPXQHVKAQWSUSZ-UHFFFAOYSA-N
XLogP2.93
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [11-(5-methoxy-1-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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 163591540) is [11-(5-methoxy-1-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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 COC1=Cc2c(-c3cc4c5c(cnc4n3COP(=O)(O)O)cnn5C)cn(C)c2CC1.
What is the InChIKey of [11-(5-methoxy-1-methyl-6,7-dihydroindol-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 GPXQHVKAQWSUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O5P/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/h6-10H,4-5,11H2,1-3H3,(H2,26,27,28).
What are the key properties of [11-(5-methoxy-1-methyl-6,7-dihydroindol-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-methyl-6,7-dihydroindol-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 443.40 g/mol, XLogP of 2.93, 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-methyl-6,7-dihydroindol-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 163591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).