Phenyl-1,1-dimethyl-1H-benzo[e]indole-2-carboxylate

HCID 12136804

Notes Reactions

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Basic information

CAS: 823207-03-0
Standard SMILES: CC1(C)C(C(=O)Oc2ccccc2)=Nc2ccc3ccccc3c21
InChIKey: CHMXVGMMUBNDPX-UHFFFAOYSA-N
Molecular formula: C21H17NO2
Average molar mass: 315.4 g/mol
Monoisotopic mass: 315.12592879

Names & identifiers

Preferred name: Phenyl-1,1-dimethyl-1H-benzo[e]indole-2-carboxylate
IUPAC: phenyl 1,1-dimethylbenzo[e]indole-2-carboxylate

Names & synonyms

Phenyl-1,1-dimethyl-1H-benzo[e]indole-2-carboxylate823207-03-0SCHEMBL4411907DTXSID20478287CHMXVGMMUBNDPX-UHFFFAOYSA-NPHENYL 1,1-DIMETHYL-1H-BENZO[E]INDOLE-2-CARBOXYLATE

Database identifiers

CAS: 823207-03-0
PubChem CID: 12136804
DTXSID: DTXSID20478287

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 518

Related reactions

2 records

New reaction record

HRID 314834As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 855935As productuspto-grants-2007_08

Compound notes

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