3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one

C24H31N3O2 — CID 24515286

IUPAC3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
SMILESCc1cccc(CN2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CC(C)(C)C4)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-16-6-5-7-18(12-16)15-26-8-10-27(11-9-26)23(29)22-17(2)21-19(25-22)13-24(3,4)14-20(21)28/h5-7,12,25H,8-11,13-15H2,1-4H3
InChIKeyYSCSSMAXXKQWKR-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.74
Rot. Bonds3

About 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one

3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one (PubChem CID 24515286) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
PubChem CID24515286
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
SMILESCc1cccc(CN2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CC(C)(C)C4)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-16-6-5-7-18(12-16)15-26-8-10-27(11-9-26)23(29)22-17(2)21-19(25-22)13-24(3,4)14-20(21)28/h5-7,12,25H,8-11,13-15H2,1-4H3
InChIKeyYSCSSMAXXKQWKR-UHFFFAOYSA-N
XLogP3.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425
(5-bromofuran-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39322873
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 51292516
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
1-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 70779876
2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 75768569

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one (CID 24515286) is 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one is Cc1cccc(CN2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CC(C)(C)C4)CC2)c1.
What is the InChIKey of 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The InChIKey is YSCSSMAXXKQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16-6-5-7-18(12-16)15-26-8-10-27(11-9-26)23(29)22-17(2)21-19(25-22)13-24(3,4)14-20(21)28/h5-7,12,25H,8-11,13-15H2,1-4H3.
What are the key properties of 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one has a molecular weight of 393.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 24515286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).