1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide

C30H29BrN4O2 — CID 18410167

IUPAC1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C30H29BrN4O2/c1-33(14-15-37-2)30(36)29-20-34(19-28(29)27-9-5-7-23-6-3-4-8-26(23)27)18-25-16-32-21-35(25)17-22-10-12-24(31)13-11-22/h3-13,16,19-21H,14-15,17-18H2,1-2H3
InChIKeyHKNAAGFMYMUYAL-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.08
Rot. Bonds9

About 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide

1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (PubChem CID 18410167) has the molecular formula C30H29BrN4O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
PubChem CID18410167
Molecular FormulaC30H29BrN4O2
Molecular Weight557.49 g/mol
Exact Mass556.15
IUPAC Name1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C30H29BrN4O2/c1-33(14-15-37-2)30(36)29-20-34(19-28(29)27-9-5-7-23-6-3-4-8-26(23)27)18-25-16-32-21-35(25)17-22-10-12-24(31)13-11-22/h3-13,16,19-21H,14-15,17-18H2,1-2H3
InChIKeyHKNAAGFMYMUYAL-UHFFFAOYSA-N
XLogP6.08
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide (CID 18410167) is 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
The InChIKey is HKNAAGFMYMUYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2/c1-33(14-15-37-2)30(36)29-20-34(19-28(29)27-9-5-7-23-6-3-4-8-26(23)27)18-25-16-32-21-35(25)17-22-10-12-24(31)13-11-22/h3-13,16,19-21H,14-15,17-18H2,1-2H3.
What are the key properties of 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide?
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide has a molecular weight of 557.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 18410167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).