1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole

C25H25BrN4O3S — CID 10459958

IUPAC1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(c4ccccn4)CC3)c3ccccc32)c(Br)c1
InChIInChI=1S/C25H25BrN4O3S/c1-33-20-9-10-24(22(26)16-20)34(31,32)30-18-19(21-6-2-3-7-23(21)30)17-28-12-14-29(15-13-28)25-8-4-5-11-27-25/h2-11,16,18H,12-15,17H2,1H3
InChIKeyJCBJMRJGUSQZOZ-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.37
Rot. Bonds6

About 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole

1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole (PubChem CID 10459958) has the molecular formula C25H25BrN4O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole
PubChem CID10459958
Molecular FormulaC25H25BrN4O3S
Molecular Weight541.47 g/mol
Exact Mass540.08
IUPAC Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(c4ccccn4)CC3)c3ccccc32)c(Br)c1
InChIInChI=1S/C25H25BrN4O3S/c1-33-20-9-10-24(22(26)16-20)34(31,32)30-18-19(21-6-2-3-7-23(21)30)17-28-12-14-29(15-13-28)25-8-4-5-11-27-25/h2-11,16,18H,12-15,17H2,1H3
InChIKeyJCBJMRJGUSQZOZ-UHFFFAOYSA-N
XLogP4.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole (CID 10459958) is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole is COc1ccc(S(=O)(=O)n2cc(CN3CCN(c4ccccn4)CC3)c3ccccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole?
The InChIKey is JCBJMRJGUSQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3S/c1-33-20-9-10-24(22(26)16-20)34(31,32)30-18-19(21-6-2-3-7-23(21)30)17-28-12-14-29(15-13-28)25-8-4-5-11-27-25/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole?
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole has a molecular weight of 541.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10459958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).