6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde

C21H14F3N3O3 — CID 141271372

IUPAC6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde
SMILESCOc1cc(-n2ccc3cc(Oc4cc(C=O)ncn4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O3/c1-29-18-8-14(21(22,23)24)7-16(10-18)27-5-4-13-6-17(2-3-19(13)27)30-20-9-15(11-28)25-12-26-20/h2-12H,1H3
InChIKeyLGMDUNXBHVUJJD-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.05
Rot. Bonds5

About 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde

6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde (PubChem CID 141271372) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde
PubChem CID141271372
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde
SMILESCOc1cc(-n2ccc3cc(Oc4cc(C=O)ncn4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O3/c1-29-18-8-14(21(22,23)24)7-16(10-18)27-5-4-13-6-17(2-3-19(13)27)30-20-9-15(11-28)25-12-26-20/h2-12H,1H3
InChIKeyLGMDUNXBHVUJJD-UHFFFAOYSA-N
XLogP5.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde?
The IUPAC name of 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde (CID 141271372) is 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde?
The canonical SMILES for 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde is COc1cc(-n2ccc3cc(Oc4cc(C=O)ncn4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde?
The InChIKey is LGMDUNXBHVUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-29-18-8-14(21(22,23)24)7-16(10-18)27-5-4-13-6-17(2-3-19(13)27)30-20-9-15(11-28)25-12-26-20/h2-12H,1H3.
What are the key properties of 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde?
6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde has a molecular weight of 413.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-methoxy-5-(trifluoromethyl)phenyl]indol-5-yl]oxypyrimidine-4-carbaldehyde is sourced from PubChem (CID 141271372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).