1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one

C21H25N3O3S — CID 110414854

IUPAC1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)CC(=O)N4C)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-4-3-5-17(12-16)15-28(26,27)24-10-8-23(9-11-24)19-6-7-20-18(13-19)14-21(25)22(20)2/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyHPBMSMCBOFVVPM-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.17
Rot. Bonds4

About 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one

1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one (PubChem CID 110414854) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
PubChem CID110414854
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)CC(=O)N4C)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-4-3-5-17(12-16)15-28(26,27)24-10-8-23(9-11-24)19-6-7-20-18(13-19)14-21(25)22(20)2/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyHPBMSMCBOFVVPM-UHFFFAOYSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 110640841
1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
CID 110414865
5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
CID 110640995
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110641009
5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
CID 113075964
4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122333660
1-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 110383201
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one
CID 110669660
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one?
The IUPAC name of 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one (CID 110414854) is 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one is Cc1cccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)CC(=O)N4C)CC2)c1.
What is the InChIKey of 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one?
The InChIKey is HPBMSMCBOFVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16-4-3-5-17(12-16)15-28(26,27)24-10-8-23(9-11-24)19-6-7-20-18(13-19)14-21(25)22(20)2/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one?
1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one is sourced from PubChem (CID 110414854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).