2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

C26H32FN3O3S — CID 55838424

IUPAC2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CN1CCCC1Cc1cccc(F)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C26H32FN3O3S/c27-22-7-4-6-20(16-22)17-23-8-5-12-28(23)19-26(31)30-15-11-21-18-24(9-10-25(21)30)34(32,33)29-13-2-1-3-14-29/h4,6-7,9-10,16,18,23H,1-3,5,8,11-15,17,19H2
InChIKeyRBQVMZJMSSEJKT-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.60
Rot. Bonds6

About 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 55838424) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID55838424
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CN1CCCC1Cc1cccc(F)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C26H32FN3O3S/c27-22-7-4-6-20(16-22)17-23-8-5-12-28(23)19-26(31)30-15-11-21-18-24(9-10-25(21)30)34(32,33)29-13-2-1-3-14-29/h4,6-7,9-10,16,18,23H,1-3,5,8,11-15,17,19H2
InChIKeyRBQVMZJMSSEJKT-UHFFFAOYSA-N
XLogP3.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole
CID 56587286
2-(3-fluorophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097851
2-(N-ethyl-3-fluoroanilino)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55868878
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
2,3-dihydroindol-1-yl-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1445023
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 100842728
furan-2-yl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17416161
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(3-fluorophenyl)acetamide
CID 53124712
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
(2-fluorophenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17421426

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (CID 55838424) is 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is O=C(CN1CCCC1Cc1cccc(F)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is RBQVMZJMSSEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c27-22-7-4-6-20(16-22)17-23-8-5-12-28(23)19-26(31)30-15-11-21-18-24(9-10-25(21)30)34(32,33)29-13-2-1-3-14-29/h4,6-7,9-10,16,18,23H,1-3,5,8,11-15,17,19H2.
What are the key properties of 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 485.63 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 55838424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).