N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C11H11BrN4O — CID 22097827

IUPACN-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\NBr)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H11BrN4O/c1-13-11(16-12)15-10(17)9-6-7-4-2-3-5-8(7)14-9/h2-6,14H,1H3,(H2,13,15,16,17)
InChIKeyJSNDPMUGBBJOAK-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.78
Rot. Bonds1

About N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 22097827) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID22097827
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC NameN-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\NBr)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H11BrN4O/c1-13-11(16-12)15-10(17)9-6-7-4-2-3-5-8(7)14-9/h2-6,14H,1H3,(H2,13,15,16,17)
InChIKeyJSNDPMUGBBJOAK-UHFFFAOYSA-N
XLogP1.78
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
potassium N-oxido-1H-indole-2-carboxamide
CID 23661896
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013
(1H-indole-2-carbonylamino)thiourea
CID 15483527
ethane;1H-indole-2-carboxylic acid
CID 91052830
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 22097838
3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
CID 67645669
2-(sulfinatocarbamoyl)-1H-indole
CID 174607158
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70215864
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346

Frequently Asked Questions

What is the IUPAC name of N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 22097827) is N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\NBr)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is JSNDPMUGBBJOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-13-11(16-12)15-10(17)9-6-7-4-2-3-5-8(7)14-9/h2-6,14H,1H3,(H2,13,15,16,17).
What are the key properties of N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 295.14 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 22097827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).