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

C23H18ClFN2O2 — CID 71024774

IUPAC3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCc1ncc(Cl)cc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C23H18ClFN2O2/c1-2-19-17(11-15(24)12-26-19)21-16-8-4-6-10-20(16)27(22(21)23(28)29)13-14-7-3-5-9-18(14)25/h3-12H,2,13H2,1H3,(H,28,29)
InChIKeyTXNZBAFAJGMYPM-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.80
Rot. Bonds5

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

3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 71024774) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID71024774
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC Name3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCc1ncc(Cl)cc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C23H18ClFN2O2/c1-2-19-17(11-15(24)12-26-19)21-16-8-4-6-10-20(16)27(22(21)23(28)29)13-14-7-3-5-9-18(14)25/h3-12H,2,13H2,1H3,(H,28,29)
InChIKeyTXNZBAFAJGMYPM-UHFFFAOYSA-N
XLogP5.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid (CID 71024774) is 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid is CCc1ncc(Cl)cc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is TXNZBAFAJGMYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c1-2-19-17(11-15(24)12-26-19)21-16-8-4-6-10-20(16)27(22(21)23(28)29)13-14-7-3-5-9-18(14)25/h3-12H,2,13H2,1H3,(H,28,29).
What are the key properties of 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid?
3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 408.86 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 71024774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).