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

C20H21BrN2O3 — CID 1381318

IUPACethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
InChIKeyUJLZWNQHEVGZBY-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate (PubChem CID 1381318) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate
PubChem CID1381318
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Nameethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
InChIKeyUJLZWNQHEVGZBY-UHFFFAOYSA-N
XLogP4.34
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate (CID 1381318) is ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate?
The InChIKey is UJLZWNQHEVGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3.
What are the key properties of ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate?
ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(dimethylamino)methyl]-5-hydroxy-1-phenylindole-3-carboxylate is sourced from PubChem (CID 1381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).