3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C23H25FN4O3 — CID 3240001

IUPAC3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O3/c24-18-6-2-4-8-20(18)28-13-11-27(12-14-28)10-9-25-21(29)15-17-16-5-1-3-7-19(16)26-22(17)23(30)31/h1-8,26H,9-15H2,(H,25,29)(H,30,31)
InChIKeyJRQAHKUEDMWKRQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.49
Rot. Bonds7

About 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3240001) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3240001
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O3/c24-18-6-2-4-8-20(18)28-13-11-27(12-14-28)10-9-25-21(29)15-17-16-5-1-3-7-19(16)26-22(17)23(30)31/h1-8,26H,9-15H2,(H,25,29)(H,30,31)
InChIKeyJRQAHKUEDMWKRQ-UHFFFAOYSA-N
XLogP2.49
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-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

Related Compounds

Harman-3-Carboxylic Acid
CID 5406157
5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
2-Acetyl-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 326788
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
1-[(2-Chloroquinolin-3-Yl)methyl]-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 25226377
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
ERalpha degrader-2
CID 135230895
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3240001) is 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is JRQAHKUEDMWKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-18-6-2-4-8-20(18)28-13-11-27(12-14-28)10-9-25-21(29)15-17-16-5-1-3-7-19(16)26-22(17)23(30)31/h1-8,26H,9-15H2,(H,25,29)(H,30,31).
What are the key properties of 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3240001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).