4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one

C21H21NO3S — CID 134944735

IUPAC4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C(C)(C)C(C)C3=O)cc1
InChIInChI=1S/C21H21NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-16-19-17(6-5-7-18(19)22)21(3,4)14(2)20(16)23/h5-12,14H,1-4H3
InChIKeyMRWKGUXDKPKXNH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.30
Rot. Bonds2

About 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one

4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one (PubChem CID 134944735) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one
PubChem CID134944735
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C(C)(C)C(C)C3=O)cc1
InChIInChI=1S/C21H21NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-16-19-17(6-5-7-18(19)22)21(3,4)14(2)20(16)23/h5-12,14H,1-4H3
InChIKeyMRWKGUXDKPKXNH-UHFFFAOYSA-N
XLogP4.30
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one?
The IUPAC name of 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one (CID 134944735) is 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one.
What is the SMILES notation for 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one?
The canonical SMILES for 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one is Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C(C)(C)C(C)C3=O)cc1.
What is the InChIKey of 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one?
The InChIKey is MRWKGUXDKPKXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-13-8-10-15(11-9-13)26(24,25)22-12-16-19-17(6-5-7-18(19)22)21(3,4)14(2)20(16)23/h5-12,14H,1-4H3.
What are the key properties of 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one?
4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one has a molecular weight of 367.47 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one is sourced from PubChem (CID 134944735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).