3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole

C28H20Br2N2O4S2 — CID 139048804

IUPAC3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3c2c2cc(Br)ccc2n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H20Br2N2O4S2/c1-17-3-9-21(10-4-17)37(33,34)31-25-13-7-19(29)15-23(25)28-27(31)24-16-20(30)8-14-26(24)32(28)38(35,36)22-11-5-18(2)6-12-22/h3-16H,1-2H3
InChIKeyPQIDTCGMFFINOD-UHFFFAOYSA-N
MW672.42 g/mol
LogP7.37
Rot. Bonds4

About 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole

3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole (PubChem CID 139048804) has the molecular formula C28H20Br2N2O4S2 and a molecular weight of 672.42 g/mol. Its IUPAC name is 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
PubChem CID139048804
Molecular FormulaC28H20Br2N2O4S2
Molecular Weight672.42 g/mol
Exact Mass669.92
IUPAC Name3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3c2c2cc(Br)ccc2n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H20Br2N2O4S2/c1-17-3-9-21(10-4-17)37(33,34)31-25-13-7-19(29)15-23(25)28-27(31)24-16-20(30)8-14-26(24)32(28)38(35,36)22-11-5-18(2)6-12-22/h3-16H,1-2H3
InChIKeyPQIDTCGMFFINOD-UHFFFAOYSA-N
XLogP7.37
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.42
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole?
The IUPAC name of 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole (CID 139048804) is 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole.
What is the SMILES notation for 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole?
The canonical SMILES for 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole is Cc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3c2c2cc(Br)ccc2n3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole?
The InChIKey is PQIDTCGMFFINOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2N2O4S2/c1-17-3-9-21(10-4-17)37(33,34)31-25-13-7-19(29)15-23(25)28-27(31)24-16-20(30)8-14-26(24)32(28)38(35,36)22-11-5-18(2)6-12-22/h3-16H,1-2H3.
What are the key properties of 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole?
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole has a molecular weight of 672.42 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole is sourced from PubChem (CID 139048804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).