2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C27H17N3O — CID 122398920

IUPAC2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCn1c2ccccc2c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)ccc21
InChIInChI=1S/C27H17N3O/c1-2-30-24-10-6-5-7-19(24)22-13-17(11-12-25(22)30)14-23-26(18(15-28)16-29)20-8-3-4-9-21(20)27(23)31/h3-14H,2H2,1H3/b23-14-
InChIKeyZEKFXOCNPHJZDI-UCQKPKSFSA-N
MW399.45 g/mol
LogP5.90
Rot. Bonds2

About 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 122398920) has the molecular formula C27H17N3O and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID122398920
Molecular FormulaC27H17N3O
Molecular Weight399.45 g/mol
Exact Mass399.14
IUPAC Name2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCn1c2ccccc2c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)ccc21
InChIInChI=1S/C27H17N3O/c1-2-30-24-10-6-5-7-19(24)22-13-17(11-12-25(22)30)14-23-26(18(15-28)16-29)20-8-3-4-9-21(20)27(23)31/h3-14H,2H2,1H3/b23-14-
InChIKeyZEKFXOCNPHJZDI-UCQKPKSFSA-N
XLogP5.90
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(9-ethylcarbazol-3-yl)methylidene]-1-benzofuran-3-one
CID 58621794
3-[(9-ethylcarbazol-3-yl)methylidene]-1H-indol-2-one
CID 69456553
2-[(9-ethylcarbazol-3-yl)methylidene]-1-phenylindol-3-one
CID 76840870
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613
2-[(9-ethylcarbazol-2-yl)methylidene]propanedinitrile
CID 88823200
2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
5-ethylindeno[1,2-b]carbazol-11-one
CID 135020105
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
(5E)-5-[(9-ethylcarbazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124677543

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 122398920) is 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCn1c2ccccc2c2cc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is ZEKFXOCNPHJZDI-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H17N3O/c1-2-30-24-10-6-5-7-19(24)22-13-17(11-12-25(22)30)14-23-26(18(15-28)16-29)20-8-3-4-9-21(20)27(23)31/h3-14H,2H2,1H3/b23-14-.
What are the key properties of 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 399.45 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 122398920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).