(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one

C21H18ClN3O4 — CID 136961565

IUPAC(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one
SMILESCOc1cc(-c2cc(/C=C3\C(=O)Nc4cc(Cl)ccc43)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O4/c1-27-18-6-11(7-19(28-2)20(18)29-3)16-10-13(24-25-16)9-15-14-5-4-12(22)8-17(14)23-21(15)26/h4-10H,1-3H3,(H,23,26)(H,24,25)/b15-9-
InChIKeyMPLUMBRBQZTMJL-DHDCSXOGSA-N
MW411.85 g/mol
LogP4.25
Rot. Bonds5

About (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one

(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one (PubChem CID 136961565) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one
PubChem CID136961565
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one
SMILESCOc1cc(-c2cc(/C=C3\C(=O)Nc4cc(Cl)ccc43)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O4/c1-27-18-6-11(7-19(28-2)20(18)29-3)16-10-13(24-25-16)9-15-14-5-4-12(22)8-17(14)23-21(15)26/h4-10H,1-3H3,(H,23,26)(H,24,25)/b15-9-
InChIKeyMPLUMBRBQZTMJL-DHDCSXOGSA-N
XLogP4.25
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one (CID 136961565) is (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one is COc1cc(-c2cc(/C=C3\C(=O)Nc4cc(Cl)ccc43)[nH]n2)cc(OC)c1OC.
What is the InChIKey of (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one?
The InChIKey is MPLUMBRBQZTMJL-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-27-18-6-11(7-19(28-2)20(18)29-3)16-10-13(24-25-16)9-15-14-5-4-12(22)8-17(14)23-21(15)26/h4-10H,1-3H3,(H,23,26)(H,24,25)/b15-9-.
What are the key properties of (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one?
(3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one has a molecular weight of 411.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 136961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).