2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid

C24H20N2O4 — CID 20740450

IUPAC2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2)c(OCC(=O)O)c1
InChIInChI=1S/C24H20N2O4/c1-16-8-9-19(22(11-16)30-15-23(27)28)24(29)21-7-4-10-26(21)14-17-12-18-5-2-3-6-20(18)25-13-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyCBFUSLRQFYNJRX-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.09
Rot. Bonds7

About 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid

2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid (PubChem CID 20740450) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid
PubChem CID20740450
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2)c(OCC(=O)O)c1
InChIInChI=1S/C24H20N2O4/c1-16-8-9-19(22(11-16)30-15-23(27)28)24(29)21-7-4-10-26(21)14-17-12-18-5-2-3-6-20(18)25-13-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyCBFUSLRQFYNJRX-UHFFFAOYSA-N
XLogP4.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid (CID 20740450) is 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid is Cc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid?
The InChIKey is CBFUSLRQFYNJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-16-8-9-19(22(11-16)30-15-23(27)28)24(29)21-7-4-10-26(21)14-17-12-18-5-2-3-6-20(18)25-13-17/h2-13H,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid?
2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[1-(quinolin-3-ylmethyl)pyrrole-2-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 20740450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).