ditert-butyl [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 phosphate

C28H36N5O5P — CID 58382025

IUPACditert-butyl [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 phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(OC(C)(C)C)OC(C)(C)C)cnn4C)cn2C
InChIInChI=1S/C28H36N5O5P/c1-27(2,3)37-39(34,38-28(4,5)6)36-17-33-24(13-21-25-18(14-29-26(21)33)15-30-32(25)8)22-16-31(7)23-11-10-19(35-9)12-20(22)23/h10-16H,17H2,1-9H3
InChIKeyOYVBDWISHUUDSD-UHFFFAOYSA-N
MW553.60 g/mol
LogP6.80
Rot. Bonds7

About ditert-butyl [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 phosphate

ditert-butyl [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 phosphate (PubChem CID 58382025) has the molecular formula C28H36N5O5P and a molecular weight of 553.60 g/mol. Its IUPAC name is ditert-butyl [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 phosphate.

Molecular Properties

Compound Nameditert-butyl [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 phosphate
PubChem CID58382025
Molecular FormulaC28H36N5O5P
Molecular Weight553.60 g/mol
Exact Mass553.25
IUPAC Nameditert-butyl [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 phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(OC(C)(C)C)OC(C)(C)C)cnn4C)cn2C
InChIInChI=1S/C28H36N5O5P/c1-27(2,3)37-39(34,38-28(4,5)6)36-17-33-24(13-21-25-18(14-29-26(21)33)15-30-32(25)8)22-16-31(7)23-11-10-19(35-9)12-20(22)23/h10-16H,17H2,1-9H3
InChIKeyOYVBDWISHUUDSD-UHFFFAOYSA-N
XLogP6.80
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ditert-butyl [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 phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [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 phosphate?
The IUPAC name of ditert-butyl [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 phosphate (CID 58382025) is ditert-butyl [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 phosphate.
What is the SMILES notation for ditert-butyl [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 phosphate?
The canonical SMILES for ditert-butyl [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 phosphate is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1COP(=O)(OC(C)(C)C)OC(C)(C)C)cnn4C)cn2C.
What is the InChIKey of ditert-butyl [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 phosphate?
The InChIKey is OYVBDWISHUUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N5O5P/c1-27(2,3)37-39(34,38-28(4,5)6)36-17-33-24(13-21-25-18(14-29-26(21)33)15-30-32(25)8)22-16-31(7)23-11-10-19(35-9)12-20(22)23/h10-16H,17H2,1-9H3.
What are the key properties of ditert-butyl [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 phosphate?
ditert-butyl [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 phosphate has a molecular weight of 553.60 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [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 phosphate is sourced from PubChem (CID 58382025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).