N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide

C12H13BrN2O2 — CID 115193913

IUPACN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
SMILESCN1C(=O)Cc2cc(CCNC(=O)Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-15-10-3-2-8(4-5-14-12(13)17)6-9(10)7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyNPAIWDGKKSWLDN-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.85
Rot. Bonds3

About N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide

N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide (PubChem CID 115193913) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
PubChem CID115193913
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
SMILESCN1C(=O)Cc2cc(CCNC(=O)Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-15-10-3-2-8(4-5-14-12(13)17)6-9(10)7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyNPAIWDGKKSWLDN-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
CID 115194905
N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]carbamoyl bromide
CID 115193579
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]-2-oxoacetic acid
CID 115141454
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110788570
2-(1-methyl-2-oxo-3H-indol-5-yl)-N-(2-phenylethyl)acetamide
CID 110768281
1-benzyl-3-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]urea
CID 110775797
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]furan-2-carboxamide
CID 110788529
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]acetamide
CID 115260099
1-methyl-5-(3-oxobutyl)-3H-indol-2-one
CID 82471813
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one
CID 115224218
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide?
The IUPAC name of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide (CID 115193913) is N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide.
What is the SMILES notation for N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide?
The canonical SMILES for N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide is CN1C(=O)Cc2cc(CCNC(=O)Br)ccc21.
What is the InChIKey of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide?
The InChIKey is NPAIWDGKKSWLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-15-10-3-2-8(4-5-14-12(13)17)6-9(10)7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17).
What are the key properties of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide?
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide has a molecular weight of 297.15 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide is sourced from PubChem (CID 115193913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).