3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C21H21N3O4S — CID 91898887

IUPAC3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)=Nc2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-4-11-21(26)15-7-5-6-8-17(15)22-19(21)18-14-12-13(29(27,28)24(2)3)9-10-16(14)23-20(18)25/h4-10,12,18,26H,1,11H2,2-3H3,(H,23,25)
InChIKeyPKKFWOQQBGRBQF-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.52
Rot. Bonds5

About 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide

3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 91898887) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID91898887
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)=Nc2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-4-11-21(26)15-7-5-6-8-17(15)22-19(21)18-14-12-13(29(27,28)24(2)3)9-10-16(14)23-20(18)25/h4-10,12,18,26H,1,11H2,2-3H3,(H,23,25)
InChIKeyPKKFWOQQBGRBQF-UHFFFAOYSA-N
XLogP2.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 91898887) is 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide is C=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)=Nc2ccccc21.
What is the InChIKey of 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is PKKFWOQQBGRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-11-21(26)15-7-5-6-8-17(15)22-19(21)18-14-12-13(29(27,28)24(2)3)9-10-16(14)23-20(18)25/h4-10,12,18,26H,1,11H2,2-3H3,(H,23,25).
What are the key properties of 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 411.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-prop-2-enylindol-2-yl)-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 91898887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).