1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one

C24H37N3O3S — CID 53105659

IUPAC1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C24H37N3O3S/c1-18(2)23(28)27-17-24(3,4)21-16-20(10-11-22(21)27)31(29,30)26-14-12-25(13-15-26)19-8-6-5-7-9-19/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3
InChIKeyUHZJMJNBDWJNTI-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.61
Rot. Bonds4

About 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one

1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one (PubChem CID 53105659) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
PubChem CID53105659
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C24H37N3O3S/c1-18(2)23(28)27-17-24(3,4)21-16-20(10-11-22(21)27)31(29,30)26-14-12-25(13-15-26)19-8-6-5-7-9-19/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3
InChIKeyUHZJMJNBDWJNTI-UHFFFAOYSA-N
XLogP3.61
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
CID 53105658
N-(4-methoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105628
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
N-(3,5-dimethoxyphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105642
1-cyclohexyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 3540501
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 126458753
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
N-(4-fluoro-2-methylphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105711
N-(3-acetylphenyl)-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105681
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one (CID 53105659) is 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21.
What is the InChIKey of 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one?
The InChIKey is UHZJMJNBDWJNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-18(2)23(28)27-17-24(3,4)21-16-20(10-11-22(21)27)31(29,30)26-14-12-25(13-15-26)19-8-6-5-7-9-19/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3.
What are the key properties of 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one?
1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one has a molecular weight of 447.65 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 53105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).