1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole

C22H26BrN3O3S — CID 11202684

IUPAC1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCCOc1ccc2c(c1)c(Br)c(CN1CCN(C)CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26BrN3O3S/c1-3-29-17-9-10-20-19(15-17)22(23)21(16-25-13-11-24(2)12-14-25)26(20)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyXRIJJUSDZMSICH-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.79
Rot. Bonds6

About 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole

1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 11202684) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID11202684
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCCOc1ccc2c(c1)c(Br)c(CN1CCN(C)CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26BrN3O3S/c1-3-29-17-9-10-20-19(15-17)22(23)21(16-25-13-11-24(2)12-14-25)26(20)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyXRIJJUSDZMSICH-UHFFFAOYSA-N
XLogP3.79
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole with MolForge

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Related Compounds

3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 142973250
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 162059237
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
CID 30133996

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole (CID 11202684) is 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole is CCOc1ccc2c(c1)c(Br)c(CN1CCN(C)CC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is XRIJJUSDZMSICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-3-29-17-9-10-20-19(15-17)22(23)21(16-25-13-11-24(2)12-14-25)26(20)30(27,28)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole?
1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 492.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-5-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 11202684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).