2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide

C22H22ClN3O2 — CID 53301737

IUPAC2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2/c1-2-3-13-25-22(28)18-17(14-9-11-16(23)12-10-14)19(26-21(18)24)20(27)15-7-5-4-6-8-15/h4-12,26H,2-3,13,24H2,1H3,(H,25,28)
InChIKeyJZZALTGZYFCQJS-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.68
Rot. Bonds7

About 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide

2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 53301737) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID53301737
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2/c1-2-3-13-25-22(28)18-17(14-9-11-16(23)12-10-14)19(26-21(18)24)20(27)15-7-5-4-6-8-15/h4-12,26H,2-3,13,24H2,1H3,(H,25,28)
InChIKeyJZZALTGZYFCQJS-UHFFFAOYSA-N
XLogP4.68
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide (CID 53301737) is 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide is CCCCNC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is JZZALTGZYFCQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-3-13-25-22(28)18-17(14-9-11-16(23)12-10-14)19(26-21(18)24)20(27)15-7-5-4-6-8-15/h4-12,26H,2-3,13,24H2,1H3,(H,25,28).
What are the key properties of 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzoyl-N-butyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53301737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).