1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one

C26H29N3O4S — CID 55491590

IUPAC1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C26H29N3O4S/c30-25-5-4-17-28(25)22-9-6-20(7-10-22)8-13-26(31)29-18-14-21-19-23(11-12-24(21)29)34(32,33)27-15-2-1-3-16-27/h6-13,19H,1-5,14-18H2/b13-8+
InChIKeyBBFRDBLDAZNOBS-MDWZMJQESA-N
MW479.60 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 55491590) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID55491590
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C26H29N3O4S/c30-25-5-4-17-28(25)22-9-6-20(7-10-22)8-13-26(31)29-18-14-21-19-23(11-12-24(21)29)34(32,33)27-15-2-1-3-16-27/h6-13,19H,1-5,14-18H2/b13-8+
InChIKeyBBFRDBLDAZNOBS-MDWZMJQESA-N
XLogP3.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
1-[3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidin-2-one
CID 55438632
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19258980
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
N,N-dimethyl-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 37349622
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 24653461
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
[3-(4-fluorophenyl)imidazol-4-yl]-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55438353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one (CID 55491590) is 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(/C=C/C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1.
What is the InChIKey of 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is BBFRDBLDAZNOBS-MDWZMJQESA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-25-5-4-17-28(25)22-9-6-20(7-10-22)8-13-26(31)29-18-14-21-19-23(11-12-24(21)29)34(32,33)27-15-2-1-3-16-27/h6-13,19H,1-5,14-18H2/b13-8+.
What are the key properties of 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 479.60 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 55491590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).