4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid

C23H19ClN2O2 — CID 22985569

IUPAC4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2c(Cl)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIInChI=1S/C23H19ClN2O2/c1-13(2)16-4-3-5-17-18(24)12-21(26-22(16)17)20-11-10-19(25-20)14-6-8-15(9-7-14)23(27)28/h3-13,25H,1-2H3,(H,27,28)
InChIKeyNPGURXKXFWGERL-UHFFFAOYSA-N
MW390.87 g/mol
LogP6.37
Rot. Bonds4

About 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 22985569) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID22985569
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2c(Cl)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIInChI=1S/C23H19ClN2O2/c1-13(2)16-4-3-5-17-18(24)12-21(26-22(16)17)20-11-10-19(25-20)14-6-8-15(9-7-14)23(27)28/h3-13,25H,1-2H3,(H,27,28)
InChIKeyNPGURXKXFWGERL-UHFFFAOYSA-N
XLogP6.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 22985569) is 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is CC(C)c1cccc2c(Cl)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12.
What is the InChIKey of 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is NPGURXKXFWGERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-13(2)16-4-3-5-17-18(24)12-21(26-22(16)17)20-11-10-19(25-20)14-6-8-15(9-7-14)23(27)28/h3-13,25H,1-2H3,(H,27,28).
What are the key properties of 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 390.87 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 22985569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).