7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride

C15H15Cl4N2O2P — CID 158296761

IUPAC7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
SMILESN#Cc1cn(CC2CCOCC2)c2c(Cl)cccc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C15H15ClN2O.Cl3OP/c16-14-3-1-2-13-12(8-17)10-18(15(13)14)9-11-4-6-19-7-5-11;1-5(2,3)4/h1-3,10-11H,4-7,9H2;
InChIKeyGLZVPOODVHWERW-UHFFFAOYSA-N
MW428.08 g/mol
LogP6.40
Rot. Bonds2

About 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride

7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride (PubChem CID 158296761) has the molecular formula C15H15Cl4N2O2P and a molecular weight of 428.08 g/mol. Its IUPAC name is 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride.

Molecular Properties

Compound Name7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
PubChem CID158296761
Molecular FormulaC15H15Cl4N2O2P
Molecular Weight428.08 g/mol
Exact Mass425.96
IUPAC Name7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
SMILESN#Cc1cn(CC2CCOCC2)c2c(Cl)cccc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C15H15ClN2O.Cl3OP/c16-14-3-1-2-13-12(8-17)10-18(15(13)14)9-11-4-6-19-7-5-11;1-5(2,3)4/h1-3,10-11H,4-7,9H2;
InChIKeyGLZVPOODVHWERW-UHFFFAOYSA-N
XLogP6.40
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride?
The IUPAC name of 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride (CID 158296761) is 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride.
What is the SMILES notation for 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride?
The canonical SMILES for 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride is N#Cc1cn(CC2CCOCC2)c2c(Cl)cccc12.O=P(Cl)(Cl)Cl.
What is the InChIKey of 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride?
The InChIKey is GLZVPOODVHWERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O.Cl3OP/c16-14-3-1-2-13-12(8-17)10-18(15(13)14)9-11-4-6-19-7-5-11;1-5(2,3)4/h1-3,10-11H,4-7,9H2;.
What are the key properties of 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride?
7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride has a molecular weight of 428.08 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride is sourced from PubChem (CID 158296761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).