3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole

C25H30BrN3O2S — CID 139565016

IUPAC3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole
SMILESCOc1cc2c(cc1S(=O)N1CCN(C)CC1)Cc1c(n(C)c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C25H30BrN3O2S/c1-25(2)20-15-22(31-5)23(32(30)29-10-8-27(3)9-11-29)13-16(20)12-19-18-7-6-17(26)14-21(18)28(4)24(19)25/h6-7,13-15H,8-12H2,1-5H3
InChIKeyXERFNHFNSSZRKN-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.45
Rot. Bonds3

About 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole

3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole (PubChem CID 139565016) has the molecular formula C25H30BrN3O2S and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole.

Molecular Properties

Compound Name3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole
PubChem CID139565016
Molecular FormulaC25H30BrN3O2S
Molecular Weight516.51 g/mol
Exact Mass515.12
IUPAC Name3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole
SMILESCOc1cc2c(cc1S(=O)N1CCN(C)CC1)Cc1c(n(C)c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C25H30BrN3O2S/c1-25(2)20-15-22(31-5)23(32(30)29-10-8-27(3)9-11-29)13-16(20)12-19-18-7-6-17(26)14-21(18)28(4)24(19)25/h6-7,13-15H,8-12H2,1-5H3
InChIKeyXERFNHFNSSZRKN-UHFFFAOYSA-N
XLogP4.45
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole?
The IUPAC name of 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole (CID 139565016) is 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole.
What is the SMILES notation for 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole?
The canonical SMILES for 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole is COc1cc2c(cc1S(=O)N1CCN(C)CC1)Cc1c(n(C)c3cc(Br)ccc13)C2(C)C.
What is the InChIKey of 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole?
The InChIKey is XERFNHFNSSZRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O2S/c1-25(2)20-15-22(31-5)23(32(30)29-10-8-27(3)9-11-29)13-16(20)12-19-18-7-6-17(26)14-21(18)28(4)24(19)25/h6-7,13-15H,8-12H2,1-5H3.
What are the key properties of 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole?
3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole has a molecular weight of 516.51 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole is sourced from PubChem (CID 139565016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).