(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one

C19H27NO3S — CID 102578633

IUPAC(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one
SMILESCCCCCCS(=O)(=O)/C(CCCC)=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H27NO3S/c1-3-5-7-10-14-24(22,23)17(13-6-4-2)18-15-11-8-9-12-16(15)20-19(18)21/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H,20,21)/b18-17-
InChIKeyKUIUDHPDQDNONN-ZCXUNETKSA-N
MW349.50 g/mol
LogP4.54
Rot. Bonds9

About (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one

(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one (PubChem CID 102578633) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one
PubChem CID102578633
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one
SMILESCCCCCCS(=O)(=O)/C(CCCC)=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H27NO3S/c1-3-5-7-10-14-24(22,23)17(13-6-4-2)18-15-11-8-9-12-16(15)20-19(18)21/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H,20,21)/b18-17-
InChIKeyKUIUDHPDQDNONN-ZCXUNETKSA-N
XLogP4.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[1-(3-bromophenyl)pentylidene]-1H-indol-2-one
CID 101447427
(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one
CID 101447430
(3E)-3-(1-chloropropylidene)-1H-indol-2-one
CID 15208855
copper;1H-indole-2,3-dione
CID 70626411
(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
isoindole-1,3-dione;pentanamide
CID 174742394
3-bromo-3-hexyl-1H-quinoline-2,4-dione
CID 10403960
1H-quinoline-2,3,4-trione;hydrate
CID 91665944
3-fluoro-3-heptyl-1H-quinoline-2,4-dione
CID 2784364
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one (CID 102578633) is (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one is CCCCCCS(=O)(=O)/C(CCCC)=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one?
The InChIKey is KUIUDHPDQDNONN-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-5-7-10-14-24(22,23)17(13-6-4-2)18-15-11-8-9-12-16(15)20-19(18)21/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H,20,21)/b18-17-.
What are the key properties of (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one?
(3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one has a molecular weight of 349.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hexylsulfonylpentylidene)-1H-indol-2-one is sourced from PubChem (CID 102578633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).