2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde

C13H14FNO — CID 5131331

IUPAC2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(F)cccc2c1C=O
InChIInChI=1S/C13H14FNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3
InChIKeyOULVSIXUFWLHHX-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.42
Rot. Bonds1

About 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde

2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde (PubChem CID 5131331) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde
PubChem CID5131331
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde
SMILESCC(C)(C)c1[nH]c2c(F)cccc2c1C=O
InChIInChI=1S/C13H14FNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3
InChIKeyOULVSIXUFWLHHX-UHFFFAOYSA-N
XLogP3.42
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde (CID 5131331) is 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde is CC(C)(C)c1[nH]c2c(F)cccc2c1C=O.
What is the InChIKey of 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde?
The InChIKey is OULVSIXUFWLHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-13(2,3)12-9(7-16)8-5-4-6-10(14)11(8)15-12/h4-7,15H,1-3H3.
What are the key properties of 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde?
2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde has a molecular weight of 219.26 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-fluoro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 5131331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).