(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone

C33H32FN3O3S — CID 99938930

IUPAC(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O3S/c1-24-22-28-23-27(12-17-31(28)37(24)41(39,40)30-15-13-29(34)14-16-30)33(38)36-20-18-35(19-21-36)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,23-24,32H,18-22H2,1H3/t24-/m1/s1
InChIKeyNLUFBUHLJASCPI-XMMPIXPASA-N
MW569.70 g/mol
LogP5.51
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 99938930) has the molecular formula C33H32FN3O3S and a molecular weight of 569.70 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone
PubChem CID99938930
Molecular FormulaC33H32FN3O3S
Molecular Weight569.70 g/mol
Exact Mass569.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O3S/c1-24-22-28-23-27(12-17-31(28)37(24)41(39,40)30-15-13-29(34)14-16-30)33(38)36-20-18-35(19-21-36)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,23-24,32H,18-22H2,1H3/t24-/m1/s1
InChIKeyNLUFBUHLJASCPI-XMMPIXPASA-N
XLogP5.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671247
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
(2S)-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-5-carboxamide
CID 92671117
[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
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671162
(2S)-N-(3-acetamidophenyl)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671274
(2S)-N-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671105
(2S)-N-ethyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671088
(2R)-N-ethyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671089
1-(4-chlorophenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 43906868

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone (CID 99938930) is (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone is C[C@@H]1Cc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is NLUFBUHLJASCPI-XMMPIXPASA-N. The full InChI is InChI=1S/C33H32FN3O3S/c1-24-22-28-23-27(12-17-31(28)37(24)41(39,40)30-15-13-29(34)14-16-30)33(38)36-20-18-35(19-21-36)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,23-24,32H,18-22H2,1H3/t24-/m1/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 569.70 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 99938930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).