2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde

C18H12F3NO3 — CID 87855003

IUPAC2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
SMILESCc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F3NO3/c1-9-11(4-5-23)12-7-17(24)15(21)8-16(12)22(9)18(25)10-2-3-13(19)14(20)6-10/h2-3,5-8,24H,4H2,1H3
InChIKeyJWSXHQVXTHLHPK-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.50
Rot. Bonds3

About 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde

2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde (PubChem CID 87855003) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
PubChem CID87855003
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
SMILESCc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F3NO3/c1-9-11(4-5-23)12-7-17(24)15(21)8-16(12)22(9)18(25)10-2-3-13(19)14(20)6-10/h2-3,5-8,24H,4H2,1H3
InChIKeyJWSXHQVXTHLHPK-UHFFFAOYSA-N
XLogP3.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763
2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 88938751
cyclopentyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 90925820
butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91396140
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
methyl 2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91513909

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde (CID 87855003) is 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde is Cc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The InChIKey is JWSXHQVXTHLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-9-11(4-5-23)12-7-17(24)15(21)8-16(12)22(9)18(25)10-2-3-13(19)14(20)6-10/h2-3,5-8,24H,4H2,1H3.
What are the key properties of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde has a molecular weight of 347.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde is sourced from PubChem (CID 87855003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).