[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate

C20H20N5O5P — CID 123781644

IUPAC[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c(nc(C)c4cncn43)n1COP(=O)(O)O)cn2C
InChIInChI=1S/C20H20N5O5P/c1-12-19-8-21-10-24(19)18-7-17(25(20(18)22-12)11-30-31(26,27)28)15-9-23(2)16-5-4-13(29-3)6-14(15)16/h4-10H,11H2,1-3H3,(H2,26,27,28)
InChIKeyKFPLDCQSKHHBHV-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.23
Rot. Bonds5

About [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate

[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate (PubChem CID 123781644) has the molecular formula C20H20N5O5P and a molecular weight of 441.38 g/mol. Its IUPAC name is [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate
PubChem CID123781644
Molecular FormulaC20H20N5O5P
Molecular Weight441.38 g/mol
Exact Mass441.12
IUPAC Name[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c(nc(C)c4cncn43)n1COP(=O)(O)O)cn2C
InChIInChI=1S/C20H20N5O5P/c1-12-19-8-21-10-24(19)18-7-17(25(20(18)22-12)11-30-31(26,27)28)15-9-23(2)16-5-4-13(29-3)6-14(15)16/h4-10H,11H2,1-3H3,(H2,26,27,28)
InChIKeyKFPLDCQSKHHBHV-UHFFFAOYSA-N
XLogP3.23
TPSA116.04 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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277
[3-[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]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 67216851
tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 87370368
5-(5-methoxy-1-methylindol-3-yl)-1,2-oxazol-4-amine
CID 115109081
2-(5-methoxy-1-methylindol-3-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3,4-thiadiazole
CID 164946340
[(1S,3R)-3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
CID 67361652
tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate
CID 58382389
N-[2-(5-methoxy-1-methylindol-3-yl)phenyl]benzamide
CID 177253303
[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
5-methoxy-1-methyl-3-(1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazol-5-yl)indole
CID 142199899
4-[tert-butyl(dimethyl)silyl]oxy-N-[[6-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]butanamide;4-[tert-butyl(dimethyl)silyl]oxy-N-[[6-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]butanethioamide
CID 160634780
2-(5-methoxy-1-methylindol-3-yl)-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 171716242

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate (CID 123781644) is [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate is COc1ccc2c(c1)c(-c1cc3c(nc(C)c4cncn43)n1COP(=O)(O)O)cn2C.
What is the InChIKey of [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate?
The InChIKey is KFPLDCQSKHHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O5P/c1-12-19-8-21-10-24(19)18-7-17(25(20(18)22-12)11-30-31(26,27)28)15-9-23(2)16-5-4-13(29-3)6-14(15)16/h4-10H,11H2,1-3H3,(H2,26,27,28).
What are the key properties of [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate?
[4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate has a molecular weight of 441.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-1-methylindol-3-yl)-8-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 123781644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).