2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide

C13H22NO4P — CID 170747325

IUPAC2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCN1CCC2CC=C(OP3(=O)OCCCCO3)CC21
InChIInChI=1S/C13H22NO4P/c1-14-7-6-11-4-5-12(10-13(11)14)18-19(15)16-8-2-3-9-17-19/h5,11,13H,2-4,6-10H2,1H3
InChIKeyHOCMNWVRDSPHRE-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.94
Rot. Bonds2

About 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide

2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide (PubChem CID 170747325) has the molecular formula C13H22NO4P and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide.

Molecular Properties

Compound Name2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
PubChem CID170747325
Molecular FormulaC13H22NO4P
Molecular Weight287.30 g/mol
Exact Mass287.13
IUPAC Name2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCN1CCC2CC=C(OP3(=O)OCCCCO3)CC21
InChIInChI=1S/C13H22NO4P/c1-14-7-6-11-4-5-12(10-13(11)14)18-19(15)16-8-2-3-9-17-19/h5,11,13H,2-4,6-10H2,1H3
InChIKeyHOCMNWVRDSPHRE-UHFFFAOYSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The IUPAC name of 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide (CID 170747325) is 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide.
What is the SMILES notation for 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The canonical SMILES for 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide is CN1CCC2CC=C(OP3(=O)OCCCCO3)CC21.
What is the InChIKey of 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
The InChIKey is HOCMNWVRDSPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO4P/c1-14-7-6-11-4-5-12(10-13(11)14)18-19(15)16-8-2-3-9-17-19/h5,11,13H,2-4,6-10H2,1H3.
What are the key properties of 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide?
2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide has a molecular weight of 287.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide is sourced from PubChem (CID 170747325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).