3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide

C23H19N3O2 — CID 20740458

IUPAC3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide
SMILESCc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2C(N)=O)cc1
InChIInChI=1S/C23H19N3O2/c1-15-8-10-16(11-9-15)22(27)20-7-4-12-26(20)14-17-13-25-19-6-3-2-5-18(19)21(17)23(24)28/h2-13H,14H2,1H3,(H2,24,28)
InChIKeyBKVXOZYFXGEGDG-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.72
Rot. Bonds5

About 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide

3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide (PubChem CID 20740458) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide
PubChem CID20740458
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide
SMILESCc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2C(N)=O)cc1
InChIInChI=1S/C23H19N3O2/c1-15-8-10-16(11-9-15)22(27)20-7-4-12-26(20)14-17-13-25-19-6-3-2-5-18(19)21(17)23(24)28/h2-13H,14H2,1H3,(H2,24,28)
InChIKeyBKVXOZYFXGEGDG-UHFFFAOYSA-N
XLogP3.72
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide (CID 20740458) is 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide is Cc1ccc(C(=O)c2cccn2Cc2cnc3ccccc3c2C(N)=O)cc1.
What is the InChIKey of 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide?
The InChIKey is BKVXOZYFXGEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-8-10-16(11-9-15)22(27)20-7-4-12-26(20)14-17-13-25-19-6-3-2-5-18(19)21(17)23(24)28/h2-13H,14H2,1H3,(H2,24,28).
What are the key properties of 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide?
3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 20740458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).