4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide

C23H24BrClN2O — CID 3287721

IUPAC4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24BrClN2O/c1-3-4-8-20-22(17-9-11-18(24)12-10-17)21(23(26)28)15(2)27(20)14-16-6-5-7-19(25)13-16/h5-7,9-13H,3-4,8,14H2,1-2H3,(H2,26,28)
InChIKeyVVHLQRCRLFTFQR-UHFFFAOYSA-N
MW459.82 g/mol
LogP6.37
Rot. Bonds7

About 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide

4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3287721) has the molecular formula C23H24BrClN2O and a molecular weight of 459.82 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
PubChem CID3287721
Molecular FormulaC23H24BrClN2O
Molecular Weight459.82 g/mol
Exact Mass458.08
IUPAC Name4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24BrClN2O/c1-3-4-8-20-22(17-9-11-18(24)12-10-17)21(23(26)28)15(2)27(20)14-16-6-5-7-19(25)13-16/h5-7,9-13H,3-4,8,14H2,1-2H3,(H2,26,28)
InChIKeyVVHLQRCRLFTFQR-UHFFFAOYSA-N
XLogP6.37
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.82
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-methyl-5-pentyl-4-pyridin-3-ylpyrrole-3-carboxamide
CID 3415171
1-[(3-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3702538
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3591611
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
1-benzyl-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3481918
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
CID 3803967
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide (CID 3287721) is 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide is CCCCc1c(-c2ccc(Br)cc2)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is VVHLQRCRLFTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN2O/c1-3-4-8-20-22(17-9-11-18(24)12-10-17)21(23(26)28)15(2)27(20)14-16-6-5-7-19(25)13-16/h5-7,9-13H,3-4,8,14H2,1-2H3,(H2,26,28).
What are the key properties of 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide?
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 459.82 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).