1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid

C22H22FN3O3 — CID 135605301

IUPAC1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid
SMILESCc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22FN3O3/c1-13-11-15(5-6-19(13)26-9-7-14(8-10-26)22(28)29)24-12-16-20-17(23)3-2-4-18(20)25-21(16)27/h2-6,11-12,14,25,27H,7-10H2,1H3,(H,28,29)/b24-12+
InChIKeyPAHRCDMCHVCXIB-WYMPLXKRSA-N
MW395.43 g/mol
LogP4.37
Rot. Bonds4

About 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid

1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid (PubChem CID 135605301) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid
PubChem CID135605301
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid
SMILESCc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22FN3O3/c1-13-11-15(5-6-19(13)26-9-7-14(8-10-26)22(28)29)24-12-16-20-17(23)3-2-4-18(20)25-21(16)27/h2-6,11-12,14,25,27H,7-10H2,1H3,(H,28,29)/b24-12+
InChIKeyPAHRCDMCHVCXIB-WYMPLXKRSA-N
XLogP4.37
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid (CID 135605301) is 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid is Cc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid?
The InChIKey is PAHRCDMCHVCXIB-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13-11-15(5-6-19(13)26-9-7-14(8-10-26)22(28)29)24-12-16-20-17(23)3-2-4-18(20)25-21(16)27/h2-6,11-12,14,25,27H,7-10H2,1H3,(H,28,29)/b24-12+.
What are the key properties of 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid?
1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]-2-methylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135605301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).