3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

C25H33N3O4S — CID 24545327

IUPAC3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CCC4)CC2)c(C)c1C
InChIInChI=1S/C25H33N3O4S/c1-14-15(2)17(4)24(18(5)16(14)3)33(31,32)28-12-10-27(11-13-28)25(30)23-19(6)22-20(26-23)8-7-9-21(22)29/h26H,7-13H2,1-6H3
InChIKeyFDRRYOZKPUBHAI-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.53
Rot. Bonds3

About 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 24545327) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID24545327
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CCC4)CC2)c(C)c1C
InChIInChI=1S/C25H33N3O4S/c1-14-15(2)17(4)24(18(5)16(14)3)33(31,32)28-12-10-27(11-13-28)25(30)23-19(6)22-20(26-23)8-7-9-21(22)29/h26H,7-13H2,1-6H3
InChIKeyFDRRYOZKPUBHAI-UHFFFAOYSA-N
XLogP3.53
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one with MolForge

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Related Compounds

3-methyl-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 24682704
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 31137344
3-methyl-2-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 24671510
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 32522716
2-[(3S,5R)-3-amino-5-hydroxypiperidine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 146039153
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 17472682
2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methyl-1,5,6,7-tetrahydroindol-4-one;hydrochloride
CID 120814437
3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 38504479
2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134006212
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 24545341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (CID 24545327) is 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CCC4)CC2)c(C)c1C.
What is the InChIKey of 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is FDRRYOZKPUBHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-14-15(2)17(4)24(18(5)16(14)3)33(31,32)28-12-10-27(11-13-28)25(30)23-19(6)22-20(26-23)8-7-9-21(22)29/h26H,7-13H2,1-6H3.
What are the key properties of 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 471.62 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 24545327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).