(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one

C21H23N3O — CID 9216091

IUPAC(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N/N=C2C3CC4CC(C3)CC2C4)c2ccccc21
InChIInChI=1S/C21H23N3O/c1-2-7-24-18-6-4-3-5-17(18)20(21(24)25)23-22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-6,13-16H,1,7-12H2/b22-19-,23-20+
InChIKeyCLRKDNUTLRELIT-XOODDYIFSA-N
MW333.44 g/mol
LogP3.82
Rot. Bonds3

About (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one

(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one (PubChem CID 9216091) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
PubChem CID9216091
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N/N=C2C3CC4CC(C3)CC2C4)c2ccccc21
InChIInChI=1S/C21H23N3O/c1-2-7-24-18-6-4-3-5-17(18)20(21(24)25)23-22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-6,13-16H,1,7-12H2/b22-19-,23-20+
InChIKeyCLRKDNUTLRELIT-XOODDYIFSA-N
XLogP3.82
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
CID 44614948
(3E)-1-prop-2-enyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9216037
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 174077132
(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
CID 6904542
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
(3Z)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702042
2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
CID 9215978
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889
(3Z)-3-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702055
(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135577356
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one?
The IUPAC name of (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one (CID 9216091) is (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one?
The canonical SMILES for (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N/N=C2C3CC4CC(C3)CC2C4)c2ccccc21.
What is the InChIKey of (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one?
The InChIKey is CLRKDNUTLRELIT-XOODDYIFSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-7-24-18-6-4-3-5-17(18)20(21(24)25)23-22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-6,13-16H,1,7-12H2/b22-19-,23-20+.
What are the key properties of (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one?
(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one has a molecular weight of 333.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one is sourced from PubChem (CID 9216091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).