2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide

C12H11BrN4O3 — CID 47323201

IUPAC2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
SMILESNC(=O)C(NC(=O)c1[nH]c2ccccc2c1Br)C(N)=O
InChIInChI=1S/C12H11BrN4O3/c13-7-5-3-1-2-4-6(5)16-8(7)12(20)17-9(10(14)18)11(15)19/h1-4,9,16H,(H2,14,18)(H2,15,19)(H,17,20)
InChIKeyISLFIWYFECVMKY-UHFFFAOYSA-N
MW339.15 g/mol
LogP-0.00
Rot. Bonds4

About 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide

2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide (PubChem CID 47323201) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide.

Molecular Properties

Compound Name2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
PubChem CID47323201
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
SMILESNC(=O)C(NC(=O)c1[nH]c2ccccc2c1Br)C(N)=O
InChIInChI=1S/C12H11BrN4O3/c13-7-5-3-1-2-4-6(5)16-8(7)12(20)17-9(10(14)18)11(15)19/h1-4,9,16H,(H2,14,18)(H2,15,19)(H,17,20)
InChIKeyISLFIWYFECVMKY-UHFFFAOYSA-N
XLogP-0.00
TPSA131.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
CID 100635841
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
CID 95933777
(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194043
3-bromo-N-(4-bromophenyl)-1H-indole-2-carboxamide
CID 47212938
3-bromo-1H-indole-2-carboxylate
CID 2325687
N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
N-[1-(1-benzofuran-2-yl)ethyl]-3-bromo-1H-indole-2-carboxamide
CID 55728962
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
CID 55818483
phosphanyl 3-bromo-1H-indole-2-carboxylate
CID 59493991
3-bromo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-indole-2-carboxamide
CID 60541866
azocan-1-yl-(3-bromo-1H-indol-2-yl)methanone
CID 51122078
3-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 55729787

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide?
The IUPAC name of 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide (CID 47323201) is 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide.
What is the SMILES notation for 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide?
The canonical SMILES for 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide is NC(=O)C(NC(=O)c1[nH]c2ccccc2c1Br)C(N)=O.
What is the InChIKey of 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide?
The InChIKey is ISLFIWYFECVMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c13-7-5-3-1-2-4-6(5)16-8(7)12(20)17-9(10(14)18)11(15)19/h1-4,9,16H,(H2,14,18)(H2,15,19)(H,17,20).
What are the key properties of 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide?
2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide has a molecular weight of 339.15 g/mol, XLogP of -0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide is sourced from PubChem (CID 47323201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).