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

C24H21FN2O3 — CID 58132519

IUPAC5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C24H21FN2O3/c1-3-15-10-11-20-18(13-15)21(17-8-6-12-26-23(17)30-2)22(24(28)29)27(20)14-16-7-4-5-9-19(16)25/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyRUAKXFRKVYUMBL-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.16
Rot. Bonds6

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

5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 58132519) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
PubChem CID58132519
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C24H21FN2O3/c1-3-15-10-11-20-18(13-15)21(17-8-6-12-26-23(17)30-2)22(24(28)29)27(20)14-16-7-4-5-9-19(16)25/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyRUAKXFRKVYUMBL-UHFFFAOYSA-N
XLogP5.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (CID 58132519) is 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1ccccc1F.
What is the InChIKey of 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is RUAKXFRKVYUMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-3-15-10-11-20-18(13-15)21(17-8-6-12-26-23(17)30-2)22(24(28)29)27(20)14-16-7-4-5-9-19(16)25/h4-13H,3,14H2,1-2H3,(H,28,29).
What are the key properties of 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 58132519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).