ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate

C24H28BrN3O3 — CID 1201930

IUPACethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C24H28BrN3O3/c1-3-31-24(30)23-18-13-22(29)19(25)14-20(18)28(15-17-7-5-4-6-8-17)21(23)16-27-11-9-26(2)10-12-27/h4-8,13-14,29H,3,9-12,15-16H2,1-2H3
InChIKeyVKTVJUUGIQBIRW-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.08
Rot. Bonds6

About ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate

ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate (PubChem CID 1201930) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
PubChem CID1201930
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Nameethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12
InChIInChI=1S/C24H28BrN3O3/c1-3-31-24(30)23-18-13-22(29)19(25)14-20(18)28(15-17-7-5-4-6-8-17)21(23)16-27-11-9-26(2)10-12-27/h4-8,13-14,29H,3,9-12,15-16H2,1-2H3
InChIKeyVKTVJUUGIQBIRW-UHFFFAOYSA-N
XLogP4.08
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate (CID 1201930) is ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CN2CCN(C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
The InChIKey is VKTVJUUGIQBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-3-31-24(30)23-18-13-22(29)19(25)14-20(18)28(15-17-7-5-4-6-8-17)21(23)16-27-11-9-26(2)10-12-27/h4-8,13-14,29H,3,9-12,15-16H2,1-2H3.
What are the key properties of ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate?
ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 1201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).