1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

C24H18ClFN2O3 — CID 56671826

IUPAC1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESCC(=O)Nc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C24H18ClFN2O3/c1-14(29)27-17-6-4-5-15(11-17)13-28-21-10-9-16(25)12-19(21)22(23(28)24(30)31)18-7-2-3-8-20(18)26/h2-12H,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyJKYBLMIZYYYUNW-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.81
Rot. Bonds5

About 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 56671826) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID56671826
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESCC(=O)Nc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C24H18ClFN2O3/c1-14(29)27-17-6-4-5-15(11-17)13-28-21-10-9-16(25)12-19(21)22(23(28)24(30)31)18-7-2-3-8-20(18)26/h2-12H,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyJKYBLMIZYYYUNW-UHFFFAOYSA-N
XLogP5.81
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
3-[(1S)-2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 73345928
3-{[4-Aminomethyl-2-(1-carboxy-ethyl)-phenylcarbamoyl]-methyl}-7-chloro-1,3,4,5-tetrahydro-benzo[cd]indole-2-carboxylic acid
CID 44375098
3-{(E)-[(2-chlorobenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086686
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 56671826) is 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is CC(=O)Nc1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1.
What is the InChIKey of 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is JKYBLMIZYYYUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-14(29)27-17-6-4-5-15(11-17)13-28-21-10-9-16(25)12-19(21)22(23(28)24(30)31)18-7-2-3-8-20(18)26/h2-12H,13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 436.87 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 56671826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).