ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate

C20H20BrNO3 — CID 174095698

IUPACethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate
SMILESCCOC(=O)c1c([C@@H](C)Br)n(C)c2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C20H20BrNO3/c1-4-24-20(23)18-16-11-10-15(25-14-8-6-5-7-9-14)12-17(16)22(3)19(18)13(2)21/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyIBVBPZCEBVPTAK-CYBMUJFWSA-N
MW402.29 g/mol
LogP5.60
Rot. Bonds5

About ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate

ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate (PubChem CID 174095698) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate
PubChem CID174095698
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Nameethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate
SMILESCCOC(=O)c1c([C@@H](C)Br)n(C)c2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C20H20BrNO3/c1-4-24-20(23)18-16-11-10-15(25-14-8-6-5-7-9-14)12-17(16)22(3)19(18)13(2)21/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyIBVBPZCEBVPTAK-CYBMUJFWSA-N
XLogP5.60
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate (CID 174095698) is ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate is CCOC(=O)c1c([C@@H](C)Br)n(C)c2cc(Oc3ccccc3)ccc12.
What is the InChIKey of ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate?
The InChIKey is IBVBPZCEBVPTAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-4-24-20(23)18-16-11-10-15(25-14-8-6-5-7-9-14)12-17(16)22(3)19(18)13(2)21/h5-13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate?
ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-bromoethyl]-1-methyl-6-phenoxyindole-3-carboxylate is sourced from PubChem (CID 174095698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).