5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde

C16H11F2NO — CID 3789145

IUPAC5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCc1cccc(-c2[nH]c3c(F)cc(F)cc3c2C=O)c1
InChIInChI=1S/C16H11F2NO/c1-9-3-2-4-10(5-9)15-13(8-20)12-6-11(17)7-14(18)16(12)19-15/h2-8,19H,1H3
InChIKeyIWXSCBHVDUTOCZ-UHFFFAOYSA-N
MW271.27 g/mol
LogP4.23
Rot. Bonds2

About 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde

5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (PubChem CID 3789145) has the molecular formula C16H11F2NO and a molecular weight of 271.27 g/mol. Its IUPAC name is 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
PubChem CID3789145
Molecular FormulaC16H11F2NO
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCc1cccc(-c2[nH]c3c(F)cc(F)cc3c2C=O)c1
InChIInChI=1S/C16H11F2NO/c1-9-3-2-4-10(5-9)15-13(8-20)12-6-11(17)7-14(18)16(12)19-15/h2-8,19H,1H3
InChIKeyIWXSCBHVDUTOCZ-UHFFFAOYSA-N
XLogP4.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 3810268
5,7-difluoro-2-phenyl-1H-indole-3-carbaldehyde
CID 3764399
7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 3707211
5-chloro-2-(3-chlorophenyl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3730627
3-[5,7-difluoro-2-(3-methylphenyl)-1H-indol-3-yl]cyclobutan-1-amine;ethane
CID 162390067
[3-[5,7-difluoro-2-(3-methylphenyl)-1H-indol-3-yl]cyclobutyl]methanamine
CID 162389499
2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 84699413
2-(3-chlorophenyl)-5,7-dimethyl-1H-indole-3-carbaldehyde
CID 3328264
5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbaldehyde;5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbohydrazide;ethane;methoxymethane
CID 172606579
5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-3-carbaldehyde;methoxymethane
CID 172606670
2-(2,5-dichlorothiophen-3-yl)-5,7-difluoro-1H-indole-3-carbaldehyde
CID 4519698
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (CID 3789145) is 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is Cc1cccc(-c2[nH]c3c(F)cc(F)cc3c2C=O)c1.
What is the InChIKey of 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is IWXSCBHVDUTOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO/c1-9-3-2-4-10(5-9)15-13(8-20)12-6-11(17)7-14(18)16(12)19-15/h2-8,19H,1H3.
What are the key properties of 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 271.27 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3789145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).