2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C22H32NO6P — CID 170747292

IUPAC2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCOc1ccc(C23CCC(OP4(=O)OC(C)CC(C)O4)=CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO6P/c1-15-12-16(2)28-30(24,27-15)29-18-8-9-22(10-11-23(3)21(22)14-18)17-6-7-19(25-4)20(13-17)26-5/h6-7,13-16,21H,8-12H2,1-5H3
InChIKeyNZUWXMXIQCGDBR-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.66
Rot. Bonds5

About 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 170747292) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID170747292
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCOc1ccc(C23CCC(OP4(=O)OC(C)CC(C)O4)=CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO6P/c1-15-12-16(2)28-30(24,27-15)29-18-8-9-22(10-11-23(3)21(22)14-18)17-6-7-19(25-4)20(13-17)26-5/h6-7,13-16,21H,8-12H2,1-5H3
InChIKeyNZUWXMXIQCGDBR-UHFFFAOYSA-N
XLogP4.66
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 170747292) is 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is COc1ccc(C23CCC(OP4(=O)OC(C)CC(C)O4)=CC2N(C)CC3)cc1OC.
What is the InChIKey of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is NZUWXMXIQCGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-15-12-16(2)28-30(24,27-15)29-18-8-9-22(10-11-23(3)21(22)14-18)17-6-7-19(25-4)20(13-17)26-5/h6-7,13-16,21H,8-12H2,1-5H3.
What are the key properties of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 437.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy]-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 170747292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).