ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate

C15H17BrN2O2 — CID 148971097

IUPACethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(N=C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O2/c1-5-20-15(19)14-10(4)18(17-9(2)3)13-7-6-11(16)8-12(13)14/h6-8H,5H2,1-4H3
InChIKeyPTWRCARFYVOAFD-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.13
Rot. Bonds3

About ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate

ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate (PubChem CID 148971097) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate
PubChem CID148971097
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Nameethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(N=C(C)C)c2ccc(Br)cc12
InChIInChI=1S/C15H17BrN2O2/c1-5-20-15(19)14-10(4)18(17-9(2)3)13-7-6-11(16)8-12(13)14/h6-8H,5H2,1-4H3
InChIKeyPTWRCARFYVOAFD-UHFFFAOYSA-N
XLogP4.13
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 1-acetyl-6-bromoindazole-3-carboxylate
CID 154733298
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 9-bromopyrrolo[1,2-c]quinazoline-2-carboxylate
CID 22756358
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
CID 170523084
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
CID 23589053
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076156
ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 1484098

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate (CID 148971097) is ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate is CCOC(=O)c1c(C)n(N=C(C)C)c2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate?
The InChIKey is PTWRCARFYVOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-5-20-15(19)14-10(4)18(17-9(2)3)13-7-6-11(16)8-12(13)14/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate?
ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate is sourced from PubChem (CID 148971097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).