N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide

C23H26BrN3O3 — CID 54347115

IUPACN-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CN(C(C)=O)C(N)C(Cc1c[nH]c2ccccc12)C(=O)CBr
InChIInChI=1S/C23H26BrN3O3/c1-15(28)27(14-16-7-3-6-10-22(16)30-2)23(25)19(21(29)12-24)11-17-13-26-20-9-5-4-8-18(17)20/h3-10,13,19,23,26H,11-12,14,25H2,1-2H3
InChIKeyUDBOKISMYKVMDP-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.63
Rot. Bonds9

About N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide

N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 54347115) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID54347115
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CN(C(C)=O)C(N)C(Cc1c[nH]c2ccccc12)C(=O)CBr
InChIInChI=1S/C23H26BrN3O3/c1-15(28)27(14-16-7-3-6-10-22(16)30-2)23(25)19(21(29)12-24)11-17-13-26-20-9-5-4-8-18(17)20/h3-10,13,19,23,26H,11-12,14,25H2,1-2H3
InChIKeyUDBOKISMYKVMDP-UHFFFAOYSA-N
XLogP3.63
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 54139796
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3703241
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 110733094
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 119955955
methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
CID 53306241
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
(2S)-2-amino-3-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 83020765
N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 3190827

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 54347115) is N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CN(C(C)=O)C(N)C(Cc1c[nH]c2ccccc12)C(=O)CBr.
What is the InChIKey of N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is UDBOKISMYKVMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-15(28)27(14-16-7-3-6-10-22(16)30-2)23(25)19(21(29)12-24)11-17-13-26-20-9-5-4-8-18(17)20/h3-10,13,19,23,26H,11-12,14,25H2,1-2H3.
What are the key properties of N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide?
N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 472.38 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).