2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde

C20H13F4NOS — CID 138662974

IUPAC2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde
SMILESCc1c(-c2csc3ccc(C(F)(F)F)cc23)c2ccc(F)cc2n1CC=O
InChIInChI=1S/C20H13F4NOS/c1-11-19(14-4-3-13(21)9-17(14)25(11)6-7-26)16-10-27-18-5-2-12(8-15(16)18)20(22,23)24/h2-5,7-10H,6H2,1H3
InChIKeyCZXGGFJEXKELSF-UHFFFAOYSA-N
MW391.39 g/mol
LogP6.19
Rot. Bonds3

About 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde

2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde (PubChem CID 138662974) has the molecular formula C20H13F4NOS and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde
PubChem CID138662974
Molecular FormulaC20H13F4NOS
Molecular Weight391.39 g/mol
Exact Mass391.07
IUPAC Name2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde
SMILESCc1c(-c2csc3ccc(C(F)(F)F)cc23)c2ccc(F)cc2n1CC=O
InChIInChI=1S/C20H13F4NOS/c1-11-19(14-4-3-13(21)9-17(14)25(11)6-7-26)16-10-27-18-5-2-12(8-15(16)18)20(22,23)24/h2-5,7-10H,6H2,1H3
InChIKeyCZXGGFJEXKELSF-UHFFFAOYSA-N
XLogP6.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde (CID 138662974) is 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde is Cc1c(-c2csc3ccc(C(F)(F)F)cc23)c2ccc(F)cc2n1CC=O.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is CZXGGFJEXKELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NOS/c1-11-19(14-4-3-13(21)9-17(14)25(11)6-7-26)16-10-27-18-5-2-12(8-15(16)18)20(22,23)24/h2-5,7-10H,6H2,1H3.
What are the key properties of 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde?
2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 391.39 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 138662974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).