4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline

C20H14ClF3N2O — CID 19369813

IUPAC4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline
SMILESCc1ccccc1-n1ccc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21
InChIInChI=1S/C20H14ClF3N2O/c1-12-5-2-3-7-15(12)26-10-9-14-18(26)13-6-4-8-16(17(13)25-19(14)21)27-11-20(22,23)24/h2-10H,11H2,1H3
InChIKeyNSOCIIZZZDRKIT-UHFFFAOYSA-N
MW390.79 g/mol
LogP6.08
Rot. Bonds3

About 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline

4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline (PubChem CID 19369813) has the molecular formula C20H14ClF3N2O and a molecular weight of 390.79 g/mol. Its IUPAC name is 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline.

Molecular Properties

Compound Name4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline
PubChem CID19369813
Molecular FormulaC20H14ClF3N2O
Molecular Weight390.79 g/mol
Exact Mass390.07
IUPAC Name4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline
SMILESCc1ccccc1-n1ccc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21
InChIInChI=1S/C20H14ClF3N2O/c1-12-5-2-3-7-15(12)26-10-9-14-18(26)13-6-4-8-16(17(13)25-19(14)21)27-11-20(22,23)24/h2-10H,11H2,1H3
InChIKeyNSOCIIZZZDRKIT-UHFFFAOYSA-N
XLogP6.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.79
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline?
The IUPAC name of 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline (CID 19369813) is 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline.
What is the SMILES notation for 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline?
The canonical SMILES for 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline is Cc1ccccc1-n1ccc2c(Cl)nc3c(OCC(F)(F)F)cccc3c21.
What is the InChIKey of 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline?
The InChIKey is NSOCIIZZZDRKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O/c1-12-5-2-3-7-15(12)26-10-9-14-18(26)13-6-4-8-16(17(13)25-19(14)21)27-11-20(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline?
4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline has a molecular weight of 390.79 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylphenyl)-6-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]quinoline is sourced from PubChem (CID 19369813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).