2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C25H23FN2O2 — CID 126659830

IUPAC2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc3c2ccn3C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-15-4-6-19(7-5-15)24-21-12-13-28(17(3)18-8-10-20(26)11-9-18)25(21)27-16(2)22(24)14-23(29)30/h4-13,17H,14H2,1-3H3,(H,29,30)
InChIKeySFYYKBCSKIMJNS-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.70
Rot. Bonds5

About 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 126659830) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID126659830
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc3c2ccn3C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23FN2O2/c1-15-4-6-19(7-5-15)24-21-12-13-28(17(3)18-8-10-20(26)11-9-18)25(21)27-16(2)22(24)14-23(29)30/h4-13,17H,14H2,1-3H3,(H,29,30)
InChIKeySFYYKBCSKIMJNS-UHFFFAOYSA-N
XLogP5.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 126659830) is 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C)nc3c2ccn3C(C)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is SFYYKBCSKIMJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-15-4-6-19(7-5-15)24-21-12-13-28(17(3)18-8-10-20(26)11-9-18)25(21)27-16(2)22(24)14-23(29)30/h4-13,17H,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126659830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).