ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate

C25H30BrN3O3 — CID 1038543

IUPACethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C25H30BrN3O3/c1-4-32-25(30)24-19-14-23(31-3)20(26)15-21(19)27(2)22(24)17-29-12-10-28(11-13-29)16-18-8-6-5-7-9-18/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyZJEKRYKLKKOHBG-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.44
Rot. Bonds7

About ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate

ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate (PubChem CID 1038543) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate
PubChem CID1038543
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Nameethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C25H30BrN3O3/c1-4-32-25(30)24-19-14-23(31-3)20(26)15-21(19)27(2)22(24)17-29-12-10-28(11-13-29)16-18-8-6-5-7-9-18/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyZJEKRYKLKKOHBG-UHFFFAOYSA-N
XLogP4.44
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate (CID 1038543) is ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate?
The InChIKey is ZJEKRYKLKKOHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-4-32-25(30)24-19-14-23(31-3)20(26)15-21(19)27(2)22(24)17-29-12-10-28(11-13-29)16-18-8-6-5-7-9-18/h5-9,14-15H,4,10-13,16-17H2,1-3H3.
What are the key properties of ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate?
ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate has a molecular weight of 500.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-benzylpiperazin-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 1038543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).