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

C21H30NO6P — CID 170747389

IUPAC2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCOc1ccc([C@@]23CC=C(OP4(=O)OCCCCO4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H30NO6P/c1-22-11-10-21(16-6-7-18(24-2)19(14-16)25-3)9-8-17(15-20(21)22)28-29(23)26-12-4-5-13-27-29/h6-8,14,20H,4-5,9-13,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyRPUSHQFZBVHBNG-SFTDATJTSA-N
MW423.45 g/mol
LogP4.28
Rot. Bonds5

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

2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide (PubChem CID 170747389) has the molecular formula C21H30NO6P and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide.

Molecular Properties

Compound Name2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
PubChem CID170747389
Molecular FormulaC21H30NO6P
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCOc1ccc([C@@]23CC=C(OP4(=O)OCCCCO4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C21H30NO6P/c1-22-11-10-21(16-6-7-18(24-2)19(14-16)25-3)9-8-17(15-20(21)22)28-29(23)26-12-4-5-13-27-29/h6-8,14,20H,4-5,9-13,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyRPUSHQFZBVHBNG-SFTDATJTSA-N
XLogP4.28
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.28
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-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The IUPAC name of 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide (CID 170747389) is 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide.
What is the SMILES notation for 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The canonical SMILES for 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide is COc1ccc([C@@]23CC=C(OP4(=O)OCCCCO4)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The InChIKey is RPUSHQFZBVHBNG-SFTDATJTSA-N. The full InChI is InChI=1S/C21H30NO6P/c1-22-11-10-21(16-6-7-18(24-2)19(14-16)25-3)9-8-17(15-20(21)22)28-29(23)26-12-4-5-13-27-29/h6-8,14,20H,4-5,9-13,15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide has a molecular weight of 423.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy]-1,3,2λ5-dioxaphosphepane 2-oxide is sourced from PubChem (CID 170747389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).