2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one

C25H28N2O3S — CID 20945841

IUPAC2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one
SMILESCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC(c2ccccc2)C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H28N2O3S/c1-16-11-19-20(26-21-13-25(2,3)14-22(28)24(19)21)12-23(16)31(29,30)27-10-9-18(15-27)17-7-5-4-6-8-17/h4-8,11-12,18,26H,9-10,13-15H2,1-3H3
InChIKeyCOLYARFPLNQTRH-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.81
Rot. Bonds3

About 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one

2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one (PubChem CID 20945841) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one
PubChem CID20945841
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one
SMILESCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC(c2ccccc2)C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H28N2O3S/c1-16-11-19-20(26-21-13-25(2,3)14-22(28)24(19)21)12-23(16)31(29,30)27-10-9-18(15-27)17-7-5-4-6-8-17/h4-8,11-12,18,26H,9-10,13-15H2,1-3H3
InChIKeyCOLYARFPLNQTRH-UHFFFAOYSA-N
XLogP4.81
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one?
The IUPAC name of 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one (CID 20945841) is 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one?
The canonical SMILES for 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one is Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC(c2ccccc2)C1)CC(C)(C)CC3=O.
What is the InChIKey of 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one?
The InChIKey is COLYARFPLNQTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-11-19-20(26-21-13-25(2,3)14-22(28)24(19)21)12-23(16)31(29,30)27-10-9-18(15-27)17-7-5-4-6-8-17/h4-8,11-12,18,26H,9-10,13-15H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one?
2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one has a molecular weight of 436.58 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-7-(3-phenylpyrrolidin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 20945841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).