ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate

C21H23BrN2O3 — CID 1035021

IUPACethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C21H23BrN2O3/c1-5-27-21(25)20-15-11-19(26-4)16(22)12-17(15)24(18(20)13-23(2)3)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKeyWILZNSGPHFGHJX-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.64
Rot. Bonds6

About ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate

ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate (PubChem CID 1035021) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate
PubChem CID1035021
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Nameethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C21H23BrN2O3/c1-5-27-21(25)20-15-11-19(26-4)16(22)12-17(15)24(18(20)13-23(2)3)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKeyWILZNSGPHFGHJX-UHFFFAOYSA-N
XLogP4.64
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate (CID 1035021) is ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The InChIKey is WILZNSGPHFGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-5-27-21(25)20-15-11-19(26-4)16(22)12-17(15)24(18(20)13-23(2)3)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate?
ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate is sourced from PubChem (CID 1035021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).