N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

C22H21BrN4O2 — CID 46899094

IUPACN-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)NCCc2c[nH]c3ccc(Br)cc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21BrN4O2/c1-14-12-27(13-26-14)20-6-3-15(9-21(20)29-2)22(28)24-8-7-16-11-25-19-5-4-17(23)10-18(16)19/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,28)
InChIKeyGNDDYMHYXKAUEE-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.41
Rot. Bonds6

About N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (PubChem CID 46899094) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
PubChem CID46899094
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)NCCc2c[nH]c3ccc(Br)cc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21BrN4O2/c1-14-12-27(13-26-14)20-6-3-15(9-21(20)29-2)22(28)24-8-7-16-11-25-19-5-4-17(23)10-18(16)19/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,28)
InChIKeyGNDDYMHYXKAUEE-UHFFFAOYSA-N
XLogP4.41
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3,4-dichlorobenzamide
CID 155563944
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
3-methoxy-N-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]-4-(4-methylimidazol-1-yl)benzamide
CID 66790975
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)benzamide
CID 167764059
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
3-methoxy-N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]-4-(4-methylimidazol-1-yl)benzamide
CID 66791325
tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate
CID 66790958
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835
6-(2,2-dimethylpropanoylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 146092029

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (CID 46899094) is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is COc1cc(C(=O)NCCc2c[nH]c3ccc(Br)cc23)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The InChIKey is GNDDYMHYXKAUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-14-12-27(13-26-14)20-6-3-15(9-21(20)29-2)22(28)24-8-7-16-11-25-19-5-4-17(23)10-18(16)19/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide has a molecular weight of 453.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 46899094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).