N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide

C23H28ClN3O — CID 70157702

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide
SMILESCCc1c(Cl)c(-n2cccc2)n(C)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClN3O/c1-6-18-19(24)22(27-13-7-8-14-27)26(5)20(18)21(28)25-15-16-9-11-17(12-10-16)23(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,28)
InChIKeyKFPJDMOGICBORY-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.26
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide (PubChem CID 70157702) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide
PubChem CID70157702
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide
SMILESCCc1c(Cl)c(-n2cccc2)n(C)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClN3O/c1-6-18-19(24)22(27-13-7-8-14-27)26(5)20(18)21(28)25-15-16-9-11-17(12-10-16)23(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,28)
InChIKeyKFPJDMOGICBORY-UHFFFAOYSA-N
XLogP5.26
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide (CID 70157702) is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide is CCc1c(Cl)c(-n2cccc2)n(C)c1C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide?
The InChIKey is KFPJDMOGICBORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-6-18-19(24)22(27-13-7-8-14-27)26(5)20(18)21(28)25-15-16-9-11-17(12-10-16)23(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,28).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide is sourced from PubChem (CID 70157702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).