5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid

C21H12ClF3N2O2 — CID 56678985

IUPAC5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29)
InChIKeyBARCCLQWVCAJHZ-UHFFFAOYSA-N
MW416.79 g/mol
LogP5.52
Rot. Bonds4

About 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid

5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 56678985) has the molecular formula C21H12ClF3N2O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
PubChem CID56678985
Molecular FormulaC21H12ClF3N2O2
Molecular Weight416.79 g/mol
Exact Mass416.05
IUPAC Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29)
InChIKeyBARCCLQWVCAJHZ-UHFFFAOYSA-N
XLogP5.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Aminopyridin-4-Yl)methyl]-5-Chloro-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 53483932
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
1-((3-Chlorophenyl)methyl)-1H-indole-3-acetic acid
CID 2764268
3-{(E)-[(2-chlorobenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086686
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 3237624
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
3-[(E)-2-carboxy-2-pyridin-4-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10690969
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3-chloro-2-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892200
1-(3,4-Dichlorobenzyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 22310896
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid (CID 56678985) is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid is O=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is BARCCLQWVCAJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29).
What are the key properties of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 416.79 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 56678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).