[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid

C23H20FN3O3S — CID 174918390

IUPAC[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid
SMILESCc1cccc2c(-c3ccc(F)cc3)c(C(=O)NNc3ccc(CS(=O)O)cc3)[nH]c12
InChIInChI=1S/C23H20FN3O3S/c1-14-3-2-4-19-20(16-7-9-17(24)10-8-16)22(25-21(14)19)23(28)27-26-18-11-5-15(6-12-18)13-31(29)30/h2-12,25-26H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyLUIZAIBSCRPEBP-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.76
Rot. Bonds6

About [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid

[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid (PubChem CID 174918390) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid
PubChem CID174918390
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid
SMILESCc1cccc2c(-c3ccc(F)cc3)c(C(=O)NNc3ccc(CS(=O)O)cc3)[nH]c12
InChIInChI=1S/C23H20FN3O3S/c1-14-3-2-4-19-20(16-7-9-17(24)10-8-16)22(25-21(14)19)23(28)27-26-18-11-5-15(6-12-18)13-31(29)30/h2-12,25-26H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyLUIZAIBSCRPEBP-UHFFFAOYSA-N
XLogP4.76
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126402030
3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
CID 171921907
3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
N'-(4-fluorophenyl)-4-propylbenzohydrazide
CID 2812001
N-(4-fluorophenyl)-3-[(S)-(4-methylphenyl)methylsulfinyl]propanamide
CID 94795972
[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126401415
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid
CID 129187516
N-(4-fluorophenyl)-3-[(S)-(2-methylphenyl)methylsulfinyl]propanamide
CID 94795976
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid (CID 174918390) is [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid is Cc1cccc2c(-c3ccc(F)cc3)c(C(=O)NNc3ccc(CS(=O)O)cc3)[nH]c12.
What is the InChIKey of [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid?
The InChIKey is LUIZAIBSCRPEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-14-3-2-4-19-20(16-7-9-17(24)10-8-16)22(25-21(14)19)23(28)27-26-18-11-5-15(6-12-18)13-31(29)30/h2-12,25-26H,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid?
[4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid has a molecular weight of 437.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(4-fluorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174918390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).