[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C28H29F2N3O3S — CID 25379677

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C28H29F2N3O3S/c1-19-17-23-18-22(7-12-26(23)33(19)37(2,35)36)28(34)32-15-13-31(14-16-32)27(20-3-8-24(29)9-4-20)21-5-10-25(30)11-6-21/h3-12,18-19,27H,13-17H2,1-2H3/t19-/m0/s1
InChIKeyFLZVDIMNNDTROD-IBGZPJMESA-N
MW525.62 g/mol
LogP4.22
Rot. Bonds5

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 25379677) has the molecular formula C28H29F2N3O3S and a molecular weight of 525.62 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
PubChem CID25379677
Molecular FormulaC28H29F2N3O3S
Molecular Weight525.62 g/mol
Exact Mass525.19
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C28H29F2N3O3S/c1-19-17-23-18-22(7-12-26(23)33(19)37(2,35)36)28(34)32-15-13-31(14-16-32)27(20-3-8-24(29)9-4-20)21-5-10-25(30)11-6-21/h3-12,18-19,27H,13-17H2,1-2H3/t19-/m0/s1
InChIKeyFLZVDIMNNDTROD-IBGZPJMESA-N
XLogP4.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone
CID 99938930
[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]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[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
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
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 97306411
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 25379677) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is FLZVDIMNNDTROD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F2N3O3S/c1-19-17-23-18-22(7-12-26(23)33(19)37(2,35)36)28(34)32-15-13-31(14-16-32)27(20-3-8-24(29)9-4-20)21-5-10-25(30)11-6-21/h3-12,18-19,27H,13-17H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 525.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 25379677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).