[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C23H29N3O4S — CID 92671050

IUPAC[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C[C@H]1C
InChIInChI=1S/C23H29N3O4S/c1-4-31(28,29)26-17(2)15-19-16-18(5-10-22(19)26)23(27)25-13-11-24(12-14-25)20-6-8-21(30-3)9-7-20/h5-10,16-17H,4,11-15H2,1-3H3/t17-/m1/s1
InChIKeyYAMBYOPJDWHIRH-QGZVFWFLSA-N
MW443.57 g/mol
LogP2.76
Rot. Bonds5

About [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 92671050) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID92671050
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C[C@H]1C
InChIInChI=1S/C23H29N3O4S/c1-4-31(28,29)26-17(2)15-19-16-18(5-10-22(19)26)23(27)25-13-11-24(12-14-25)20-6-8-21(30-3)9-7-20/h5-10,16-17H,4,11-15H2,1-3H3/t17-/m1/s1
InChIKeyYAMBYOPJDWHIRH-QGZVFWFLSA-N
XLogP2.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671043
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 92671037
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 87029983
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671247
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 92671050) is [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is CCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C[C@H]1C.
What is the InChIKey of [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is YAMBYOPJDWHIRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-31(28,29)26-17(2)15-19-16-18(5-10-22(19)26)23(27)25-13-11-24(12-14-25)20-6-8-21(30-3)9-7-20/h5-10,16-17H,4,11-15H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92671050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).