(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one

C20H16ClN3O3 — CID 9213834

IUPAC(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESC#CCOc1c(Cl)cc(/C=N\N=C2/C(=O)N(C)c3ccccc32)cc1OC
InChIInChI=1S/C20H16ClN3O3/c1-4-9-27-19-15(21)10-13(11-17(19)26-3)12-22-23-18-14-7-5-6-8-16(14)24(2)20(18)25/h1,5-8,10-12H,9H2,2-3H3/b22-12-,23-18-
InChIKeyBGGHTOZPEJVZKO-BCOOSRDXSA-N
MW381.82 g/mol
LogP3.16
Rot. Bonds5

About (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one

(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one (PubChem CID 9213834) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
PubChem CID9213834
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESC#CCOc1c(Cl)cc(/C=N\N=C2/C(=O)N(C)c3ccccc32)cc1OC
InChIInChI=1S/C20H16ClN3O3/c1-4-9-27-19-15(21)10-13(11-17(19)26-3)12-22-23-18-14-7-5-6-8-16(14)24(2)20(18)25/h1,5-8,10-12H,9H2,2-3H3/b22-12-,23-18-
InChIKeyBGGHTOZPEJVZKO-BCOOSRDXSA-N
XLogP3.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 135577165
2-[2-methoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 9213842
(3Z)-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214073
(3E)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 135577138
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
N-ethyl-2-[2-methoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 9213838
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
(3Z)-3-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213858
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280155
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2217658
(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126250873
(3E)-1-methyl-3-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]indol-2-one
CID 9214035

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one (CID 9213834) is (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one is C#CCOc1c(Cl)cc(/C=N\N=C2/C(=O)N(C)c3ccccc32)cc1OC.
What is the InChIKey of (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The InChIKey is BGGHTOZPEJVZKO-BCOOSRDXSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-4-9-27-19-15(21)10-13(11-17(19)26-3)12-22-23-18-14-7-5-6-8-16(14)24(2)20(18)25/h1,5-8,10-12H,9H2,2-3H3/b22-12-,23-18-.
What are the key properties of (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one has a molecular weight of 381.82 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one is sourced from PubChem (CID 9213834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).