2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid

C22H19ClN2O2 — CID 74220843

IUPAC2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H19ClN2O2/c23-16-4-1-3-15(12-16)20-13-21(18-5-2-6-19(18)25-20)24-17-9-7-14(8-10-17)11-22(26)27/h1,3-4,7-10,12-13H,2,5-6,11H2,(H,24,25)(H,26,27)
InChIKeyBEDXUERKUXWCCF-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.26
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid (PubChem CID 74220843) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid
PubChem CID74220843
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H19ClN2O2/c23-16-4-1-3-15(12-16)20-13-21(18-5-2-6-19(18)25-20)24-17-9-7-14(8-10-17)11-22(26)27/h1,3-4,7-10,12-13H,2,5-6,11H2,(H,24,25)(H,26,27)
InChIKeyBEDXUERKUXWCCF-UHFFFAOYSA-N
XLogP5.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid (CID 74220843) is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid?
The InChIKey is BEDXUERKUXWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-16-4-1-3-15(12-16)20-13-21(18-5-2-6-19(18)25-20)24-17-9-7-14(8-10-17)11-22(26)27/h1,3-4,7-10,12-13H,2,5-6,11H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid has a molecular weight of 378.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74220843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).