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'}

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Related Compounds

3-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605312
3-[(3-methyl-4-pyrrolidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135605363
4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605411
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol
CID 135605174
3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605226
4-fluoro-3-[[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605378
4-fluoro-3-[[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605535
3-[(3-hydroxy-4-methylphenyl)iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605545
3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605429
4-fluoro-3-[[3-fluoro-4-(2-pyridin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605354
6-fluoro-3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605406
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416

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).