1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea

C13H15BrN4O2 — CID 47383615

IUPAC1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)Cn1c(C)c(Br)c2ccccc21
InChIInChI=1S/C13H15BrN4O2/c1-8-12(14)9-5-3-4-6-10(9)18(8)7-11(19)16-17-13(20)15-2/h3-6H,7H2,1-2H3,(H,16,19)(H2,15,17,20)
InChIKeyHMDFDZHYRPVMRN-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.67
Rot. Bonds2

About 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea

1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea (PubChem CID 47383615) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
PubChem CID47383615
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)Cn1c(C)c(Br)c2ccccc21
InChIInChI=1S/C13H15BrN4O2/c1-8-12(14)9-5-3-4-6-10(9)18(8)7-11(19)16-17-13(20)15-2/h3-6H,7H2,1-2H3,(H,16,19)(H2,15,17,20)
InChIKeyHMDFDZHYRPVMRN-UHFFFAOYSA-N
XLogP1.67
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
CID 119225645
N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55859299
2-(3-bromo-2-methylindol-1-yl)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 52714750
1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
CID 107507755
2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
2-(3-bromo-2-methylindol-1-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 55853850
2-(3-bromo-2-methylindol-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 47049057
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 60548874
N-(1H-benzimidazol-2-ylmethyl)-2-(3-bromo-2-methylindol-1-yl)acetamide
CID 60520299
2-(3-bromo-2-methylindol-1-yl)-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]acetamide
CID 166306203
2-(3-bromo-2-methylindol-1-yl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 55859179
2-(3-bromo-2-methylindol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 47049412

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea?
The IUPAC name of 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea (CID 47383615) is 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea?
The canonical SMILES for 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea is CNC(=O)NNC(=O)Cn1c(C)c(Br)c2ccccc21.
What is the InChIKey of 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea?
The InChIKey is HMDFDZHYRPVMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-8-12(14)9-5-3-4-6-10(9)18(8)7-11(19)16-17-13(20)15-2/h3-6H,7H2,1-2H3,(H,16,19)(H2,15,17,20).
What are the key properties of 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea?
1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea has a molecular weight of 339.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea is sourced from PubChem (CID 47383615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).