ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate

C23H20BrNO2 — CID 177268383

IUPACethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CBr)n(C)c2cc(-c3ccc4ccccc4c3)ccc12
InChIInChI=1S/C23H20BrNO2/c1-3-27-23(26)22-19-11-10-18(13-20(19)25(2)21(22)14-24)17-9-8-15-6-4-5-7-16(15)12-17/h4-13H,3,14H2,1-2H3
InChIKeyZBFYIRZCJXZGDC-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.07
Rot. Bonds4

About ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate

ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate (PubChem CID 177268383) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
PubChem CID177268383
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Nameethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CBr)n(C)c2cc(-c3ccc4ccccc4c3)ccc12
InChIInChI=1S/C23H20BrNO2/c1-3-27-23(26)22-19-11-10-18(13-20(19)25(2)21(22)14-24)17-9-8-15-6-4-5-7-16(15)12-17/h4-13H,3,14H2,1-2H3
InChIKeyZBFYIRZCJXZGDC-UHFFFAOYSA-N
XLogP6.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
CID 170073366
ethyl 2-(aminomethyl)-6-(8-chloronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170075614
ethyl 2-[(aminomethylideneamino)methyl]-6-(3-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077353
ethyl 2-(aminomethyl)-6-(3,5-dimethylnaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170074905
ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
CID 170077347
ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 2-[(aminomethylideneamino)methyl]-6-isoquinolin-8-yl-1-methylindole-3-carboxylate
CID 170077241
ethyl 2-[(aminomethylideneamino)methyl]-1-methyl-6-(5-methylnaphthalen-1-yl)indole-3-carboxylate
CID 170077280
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate (CID 177268383) is ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate is CCOC(=O)c1c(CBr)n(C)c2cc(-c3ccc4ccccc4c3)ccc12.
What is the InChIKey of ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate?
The InChIKey is ZBFYIRZCJXZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-3-27-23(26)22-19-11-10-18(13-20(19)25(2)21(22)14-24)17-9-8-15-6-4-5-7-16(15)12-17/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate?
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate is sourced from PubChem (CID 177268383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).