1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide

C25H27BrN4O — CID 19451818

IUPAC1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1
InChIInChI=1S/C25H27BrN4O/c1-5-29-15-22(26)23(27-29)16-28(4)25(31)20-11-12-24-21(13-20)17(2)18(3)30(24)14-19-9-7-6-8-10-19/h6-13,15H,5,14,16H2,1-4H3
InChIKeyACIRJTZZQZBPFG-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.56
Rot. Bonds6

About 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide

1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide (PubChem CID 19451818) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide
PubChem CID19451818
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1
InChIInChI=1S/C25H27BrN4O/c1-5-29-15-22(26)23(27-29)16-28(4)25(31)20-11-12-24-21(13-20)17(2)18(3)30(24)14-19-9-7-6-8-10-19/h6-13,15H,5,14,16H2,1-4H3
InChIKeyACIRJTZZQZBPFG-UHFFFAOYSA-N
XLogP5.56
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide
CID 19451989
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19451873
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
CID 19451944
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 19518821

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide (CID 19451818) is 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide?
The InChIKey is ACIRJTZZQZBPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O/c1-5-29-15-22(26)23(27-29)16-28(4)25(31)20-11-12-24-21(13-20)17(2)18(3)30(24)14-19-9-7-6-8-10-19/h6-13,15H,5,14,16H2,1-4H3.
What are the key properties of 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide?
1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide has a molecular weight of 479.42 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide is sourced from PubChem (CID 19451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).