1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride

C11H8ClF2NO2 — CID 168946898

IUPAC1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride
SMILESCC(=O)c1c[nH]c2c(F)ccc(F)c12.O=CCl
InChIInChI=1S/C10H7F2NO.CHClO/c1-5(14)6-4-13-10-8(12)3-2-7(11)9(6)10;2-1-3/h2-4,13H,1H3;1H
InChIKeyBKTRDVTTYGPTCH-UHFFFAOYSA-N
MW259.64 g/mol
LogP3.06
Rot. Bonds1

About 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride

1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride (PubChem CID 168946898) has the molecular formula C11H8ClF2NO2 and a molecular weight of 259.64 g/mol. Its IUPAC name is 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride.

Molecular Properties

Compound Name1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride
PubChem CID168946898
Molecular FormulaC11H8ClF2NO2
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride
SMILESCC(=O)c1c[nH]c2c(F)ccc(F)c12.O=CCl
InChIInChI=1S/C10H7F2NO.CHClO/c1-5(14)6-4-13-10-8(12)3-2-7(11)9(6)10;2-1-3/h2-4,13H,1H3;1H
InChIKeyBKTRDVTTYGPTCH-UHFFFAOYSA-N
XLogP3.06
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-fluoro-1H-indole-7-carbaldehyde
CID 143126561
4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
CID 142845128
methyl 4-fluoro-3-oxaldehydoyl-1H-indole-7-carboxylate
CID 142845141
1-(7-bromo-4-chloro-1H-indol-3-yl)ethanone
CID 154727190
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-fluoro-1H-indol-7-yl)ethanone
CID 18519733
2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde
CID 139979650
3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
CID 59457959
4-chloro-5-fluoro-1H-indole-3-carbonyl chloride
CID 139271421
1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone
CID 118582078
1-(7-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)ethanone
CID 133058495
7-fluoro-1H-indole-3-carboxylic acid
CID 28806320

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride?
The IUPAC name of 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride (CID 168946898) is 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride.
What is the SMILES notation for 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride?
The canonical SMILES for 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride is CC(=O)c1c[nH]c2c(F)ccc(F)c12.O=CCl.
What is the InChIKey of 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride?
The InChIKey is BKTRDVTTYGPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO.CHClO/c1-5(14)6-4-13-10-8(12)3-2-7(11)9(6)10;2-1-3/h2-4,13H,1H3;1H.
What are the key properties of 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride?
1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride has a molecular weight of 259.64 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-difluoro-1H-indol-3-yl)ethanone;formyl chloride is sourced from PubChem (CID 168946898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).