ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate

C25H27BrN4O3 — CID 1037576

IUPACethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CC#N)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C25H27BrN4O3/c1-2-33-25(32)24-19-14-23(31)20(26)15-21(19)30(16-18-6-4-3-5-7-18)22(24)17-29-12-10-28(9-8-27)11-13-29/h3-7,14-15,31H,2,9-13,16-17H2,1H3
InChIKeySHUKUMSOUYJFIY-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.98
Rot. Bonds7

About ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate

ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate (PubChem CID 1037576) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate
PubChem CID1037576
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Nameethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CC#N)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C25H27BrN4O3/c1-2-33-25(32)24-19-14-23(31)20(26)15-21(19)30(16-18-6-4-3-5-7-18)22(24)17-29-12-10-28(9-8-27)11-13-29/h3-7,14-15,31H,2,9-13,16-17H2,1H3
InChIKeySHUKUMSOUYJFIY-UHFFFAOYSA-N
XLogP3.98
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate (CID 1037576) is ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate is CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate?
The InChIKey is SHUKUMSOUYJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-2-33-25(32)24-19-14-23(31)20(26)15-21(19)30(16-18-6-4-3-5-7-18)22(24)17-29-12-10-28(9-8-27)11-13-29/h3-7,14-15,31H,2,9-13,16-17H2,1H3.
What are the key properties of ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate?
ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate has a molecular weight of 511.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6-bromo-2-[[4-(cyanomethyl)piperazin-1-yl]methyl]-5-hydroxyindole-3-carboxylate is sourced from PubChem (CID 1037576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).