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

C12H13ClN2O2 — CID 115194905

IUPACN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
SMILESCN1C(=O)Cc2cc(CCNC(=O)Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/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)
InChIKeyFUZNZCQTKOAFPT-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.70
Rot. Bonds3

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

N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride (PubChem CID 115194905) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
PubChem CID115194905
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
SMILESCN1C(=O)Cc2cc(CCNC(=O)Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/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)
InChIKeyFUZNZCQTKOAFPT-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride?
The IUPAC name of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride (CID 115194905) is N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride.
What is the SMILES notation for N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride?
The canonical SMILES for N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride is CN1C(=O)Cc2cc(CCNC(=O)Cl)ccc21.
What is the InChIKey of N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride?
The InChIKey is FUZNZCQTKOAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/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 chloride?
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride has a molecular weight of 252.70 g/mol, XLogP of 1.70, 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 chloride is sourced from PubChem (CID 115194905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).