1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde

C22H14ClF3N2O2 — CID 3300710

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde
SMILESO=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C22H14ClF3N2O2/c23-19-8-16(22(24,25)26)10-27-21(19)28-11-15(12-29)18-9-17(6-7-20(18)28)30-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyRHEASJFASGFLNY-UHFFFAOYSA-N
MW430.81 g/mol
LogP6.09
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde (PubChem CID 3300710) has the molecular formula C22H14ClF3N2O2 and a molecular weight of 430.81 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde
PubChem CID3300710
Molecular FormulaC22H14ClF3N2O2
Molecular Weight430.81 g/mol
Exact Mass430.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde
SMILESO=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C22H14ClF3N2O2/c23-19-8-16(22(24,25)26)10-27-21(19)28-11-15(12-29)18-9-17(6-7-20(18)28)30-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyRHEASJFASGFLNY-UHFFFAOYSA-N
XLogP6.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde (CID 3300710) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde is O=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde?
The InChIKey is RHEASJFASGFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2/c23-19-8-16(22(24,25)26)10-27-21(19)28-11-15(12-29)18-9-17(6-7-20(18)28)30-13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde has a molecular weight of 430.81 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenylmethoxyindole-3-carbaldehyde is sourced from PubChem (CID 3300710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).