2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C16H18F3IN2O2 — CID 156712081

IUPAC2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(NC2CCOCC2)c2cc(I)n(CC(F)(F)F)c2c1
InChIInChI=1S/C16H18F3IN2O2/c1-23-11-6-13(21-10-2-4-24-5-3-10)12-8-15(20)22(14(12)7-11)9-16(17,18)19/h6-8,10,21H,2-5,9H2,1H3
InChIKeyMVOFGXSQXSIFJV-UHFFFAOYSA-N
MW454.23 g/mol
LogP4.41
Rot. Bonds4

About 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712081) has the molecular formula C16H18F3IN2O2 and a molecular weight of 454.23 g/mol. Its IUPAC name is 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID156712081
Molecular FormulaC16H18F3IN2O2
Molecular Weight454.23 g/mol
Exact Mass454.04
IUPAC Name2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(NC2CCOCC2)c2cc(I)n(CC(F)(F)F)c2c1
InChIInChI=1S/C16H18F3IN2O2/c1-23-11-6-13(21-10-2-4-24-5-3-10)12-8-15(20)22(14(12)7-11)9-16(17,18)19/h6-8,10,21H,2-5,9H2,1H3
InChIKeyMVOFGXSQXSIFJV-UHFFFAOYSA-N
XLogP4.41
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712081) is 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(NC2CCOCC2)c2cc(I)n(CC(F)(F)F)c2c1.
What is the InChIKey of 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is MVOFGXSQXSIFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3IN2O2/c1-23-11-6-13(21-10-2-4-24-5-3-10)12-8-15(20)22(14(12)7-11)9-16(17,18)19/h6-8,10,21H,2-5,9H2,1H3.
What are the key properties of 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 454.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methoxy-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).