1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole

C22H26BrN3O3S — CID 45111160

IUPAC1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
SMILESCOc1ccc2c(c1)c(C)cn2S(=O)(=O)c1ccc(Br)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H26BrN3O3S/c1-16-14-26(22-7-4-18(29-3)13-20(16)22)30(27,28)19-5-6-21(23)17(12-19)15-25-10-8-24(2)9-11-25/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyNXJCHOGDKIPOLM-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole

1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole (PubChem CID 45111160) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole.

Molecular Properties

Compound Name1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
PubChem CID45111160
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
SMILESCOc1ccc2c(c1)c(C)cn2S(=O)(=O)c1ccc(Br)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H26BrN3O3S/c1-16-14-26(22-7-4-18(29-3)13-20(16)22)30(27,28)19-5-6-21(23)17(12-19)15-25-10-8-24(2)9-11-25/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyNXJCHOGDKIPOLM-UHFFFAOYSA-N
XLogP3.71
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole?
The IUPAC name of 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole (CID 45111160) is 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole.
What is the SMILES notation for 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole?
The canonical SMILES for 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole is COc1ccc2c(c1)c(C)cn2S(=O)(=O)c1ccc(Br)c(CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole?
The InChIKey is NXJCHOGDKIPOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-16-14-26(22-7-4-18(29-3)13-20(16)22)30(27,28)19-5-6-21(23)17(12-19)15-25-10-8-24(2)9-11-25/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole?
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole has a molecular weight of 492.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole is sourced from PubChem (CID 45111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).