(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one

C19H21N3O3S — CID 9188093

IUPAC(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H21N3O3S/c1-12-16(13(2)22(20-12)14-8-9-26(24,25)11-14)10-17-15-6-4-5-7-18(15)21(3)19(17)23/h4-7,10,14H,8-9,11H2,1-3H3/b17-10-/t14-/m1/s1
InChIKeyRFBQOWHBLFGMLU-AYCSXLNKSA-N
MW371.46 g/mol
LogP2.38
Rot. Bonds2

About (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one

(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one (PubChem CID 9188093) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
PubChem CID9188093
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H21N3O3S/c1-12-16(13(2)22(20-12)14-8-9-26(24,25)11-14)10-17-15-6-4-5-7-18(15)21(3)19(17)23/h4-7,10,14H,8-9,11H2,1-3H3/b17-10-/t14-/m1/s1
InChIKeyRFBQOWHBLFGMLU-AYCSXLNKSA-N
XLogP2.38
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one (CID 9188093) is (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\C(=O)N(C)c2ccccc21.
What is the InChIKey of (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one?
The InChIKey is RFBQOWHBLFGMLU-AYCSXLNKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-16(13(2)22(20-12)14-8-9-26(24,25)11-14)10-17-15-6-4-5-7-18(15)21(3)19(17)23/h4-7,10,14H,8-9,11H2,1-3H3/b17-10-/t14-/m1/s1.
What are the key properties of (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one?
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one has a molecular weight of 371.46 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one is sourced from PubChem (CID 9188093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).