ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate

C24H28BrN3O4 — CID 1043221

IUPACethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C24H28BrN3O4/c1-2-32-24(31)23-18-14-22(30)19(25)15-20(18)28(17-6-4-3-5-7-17)21(23)16-27-10-8-26(9-11-27)12-13-29/h3-7,14-15,29-30H,2,8-13,16H2,1H3
InChIKeyLAMMKLVPNOMHMX-UHFFFAOYSA-N
MW502.41 g/mol
LogP3.39
Rot. Bonds7

About ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate

ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (PubChem CID 1043221) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
PubChem CID1043221
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Nameethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C24H28BrN3O4/c1-2-32-24(31)23-18-14-22(30)19(25)15-20(18)28(17-6-4-3-5-7-17)21(23)16-27-10-8-26(9-11-27)12-13-29/h3-7,14-15,29-30H,2,8-13,16H2,1H3
InChIKeyLAMMKLVPNOMHMX-UHFFFAOYSA-N
XLogP3.39
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (CID 1043221) is ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The InChIKey is LAMMKLVPNOMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-2-32-24(31)23-18-14-22(30)19(25)15-20(18)28(17-6-4-3-5-7-17)21(23)16-27-10-8-26(9-11-27)12-13-29/h3-7,14-15,29-30H,2,8-13,16H2,1H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is sourced from PubChem (CID 1043221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).