4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid

C18H17N3O3 — CID 59477552

IUPAC4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C18H17N3O3/c19-10-14-11-21(15-6-4-13(5-7-15)18(23)24)12-16(14)17(22)20-8-2-1-3-9-20/h4-7,11-12H,1-3,8-9H2,(H,23,24)
InChIKeyIDALOUUWJYDJCB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.67
Rot. Bonds3

About 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid

4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid (PubChem CID 59477552) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid
PubChem CID59477552
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C18H17N3O3/c19-10-14-11-21(15-6-4-13(5-7-15)18(23)24)12-16(14)17(22)20-8-2-1-3-9-20/h4-7,11-12H,1-3,8-9H2,(H,23,24)
InChIKeyIDALOUUWJYDJCB-UHFFFAOYSA-N
XLogP2.67
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid (CID 59477552) is 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCCCC1.
What is the InChIKey of 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid?
The InChIKey is IDALOUUWJYDJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-10-14-11-21(15-6-4-13(5-7-15)18(23)24)12-16(14)17(22)20-8-2-1-3-9-20/h4-7,11-12H,1-3,8-9H2,(H,23,24).
What are the key properties of 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(piperidine-1-carbonyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).