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

C22H32NO6P — CID 170747279

IUPAC2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCOc1ccc(C23CC=C(OP4(=O)OCC(C)(C)CO4)CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO6P/c1-21(2)14-27-30(24,28-15-21)29-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(25-4)19(12-16)26-5/h6-8,12,20H,9-11,13-15H2,1-5H3
InChIKeyIUVYFVRWHCTIDC-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.52
Rot. Bonds5

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

2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 170747279) 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-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID170747279
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCOc1ccc(C23CC=C(OP4(=O)OCC(C)(C)CO4)CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO6P/c1-21(2)14-27-30(24,28-15-21)29-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(25-4)19(12-16)26-5/h6-8,12,20H,9-11,13-15H2,1-5H3
InChIKeyIUVYFVRWHCTIDC-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 170747279) is 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is COc1ccc(C23CC=C(OP4(=O)OCC(C)(C)CO4)CC2N(C)CC3)cc1OC.
What is the InChIKey of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is IUVYFVRWHCTIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-21(2)14-27-30(24,28-15-21)29-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(25-4)19(12-16)26-5/h6-8,12,20H,9-11,13-15H2,1-5H3.
What are the key properties of 2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 437.47 g/mol, XLogP of 4.52, 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-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 170747279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).