6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole

C23H23BrN4O2S — CID 58791071

IUPAC6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2c(Br)cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c23)CC1
InChIInChI=1S/C23H23BrN4O2S/c1-27-9-11-28(12-10-27)22-19(24)14-25-23-21(22)18-13-16(7-8-20(18)26-23)15-31(29,30)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,25,26)
InChIKeyGAJZHUJQYTUQAW-UHFFFAOYSA-N
MW499.43 g/mol
LogP4.20
Rot. Bonds4

About 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole

6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole (PubChem CID 58791071) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole
PubChem CID58791071
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC Name6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2c(Br)cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c23)CC1
InChIInChI=1S/C23H23BrN4O2S/c1-27-9-11-28(12-10-27)22-19(24)14-25-23-21(22)18-13-16(7-8-20(18)26-23)15-31(29,30)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,25,26)
InChIKeyGAJZHUJQYTUQAW-UHFFFAOYSA-N
XLogP4.20
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole (CID 58791071) is 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole is CN1CCN(c2c(Br)cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c23)CC1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole?
The InChIKey is GAJZHUJQYTUQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-27-9-11-28(12-10-27)22-19(24)14-25-23-21(22)18-13-16(7-8-20(18)26-23)15-31(29,30)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,25,26).
What are the key properties of 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole?
6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole has a molecular weight of 499.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-bromo-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58791071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).