4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde

C20H16F3N3O2Se — CID 178125834

IUPAC4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1NCC#Cc1cc2c(N)cccn2c1[Se]C(F)(F)F
InChIInChI=1S/C20H16F3N3O2Se/c1-28-18-10-13(12-27)6-7-16(18)25-8-2-4-14-11-17-15(24)5-3-9-26(17)19(14)29-20(21,22)23/h3,5-7,9-12,25H,8,24H2,1H3
InChIKeyTYDVZTLJQVJJRA-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.66
Rot. Bonds5

About 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde

4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde (PubChem CID 178125834) has the molecular formula C20H16F3N3O2Se and a molecular weight of 466.32 g/mol. Its IUPAC name is 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
PubChem CID178125834
Molecular FormulaC20H16F3N3O2Se
Molecular Weight466.32 g/mol
Exact Mass467.04
IUPAC Name4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1NCC#Cc1cc2c(N)cccn2c1[Se]C(F)(F)F
InChIInChI=1S/C20H16F3N3O2Se/c1-28-18-10-13(12-27)6-7-16(18)25-8-2-4-14-11-17-15(24)5-3-9-26(17)19(14)29-20(21,22)23/h3,5-7,9-12,25H,8,24H2,1H3
InChIKeyTYDVZTLJQVJJRA-UHFFFAOYSA-N
XLogP2.66
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde (CID 178125834) is 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1NCC#Cc1cc2c(N)cccn2c1[Se]C(F)(F)F.
What is the InChIKey of 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The InChIKey is TYDVZTLJQVJJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2Se/c1-28-18-10-13(12-27)6-7-16(18)25-8-2-4-14-11-17-15(24)5-3-9-26(17)19(14)29-20(21,22)23/h3,5-7,9-12,25H,8,24H2,1H3.
What are the key properties of 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde has a molecular weight of 466.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-amino-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde is sourced from PubChem (CID 178125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).