(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

C21H21N3O2 — CID 58473455

IUPAC(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H21N3O2/c1-13-14(19(25)24(5)20(26)15(13)12-22)10-11-18-21(2,3)16-8-6-7-9-17(16)23(18)4/h6-11H,1-5H3/b14-10+,18-11-
InChIKeyUUBXTCWZFSQTIX-RZTVDGLLSA-N
MW347.42 g/mol
LogP3.06
Rot. Bonds1

About (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (PubChem CID 58473455) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
PubChem CID58473455
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H21N3O2/c1-13-14(19(25)24(5)20(26)15(13)12-22)10-11-18-21(2,3)16-8-6-7-9-17(16)23(18)4/h6-11H,1-5H3/b14-10+,18-11-
InChIKeyUUBXTCWZFSQTIX-RZTVDGLLSA-N
XLogP3.06
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The IUPAC name of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (CID 58473455) is (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
The InChIKey is UUBXTCWZFSQTIX-RZTVDGLLSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-14(19(25)24(5)20(26)15(13)12-22)10-11-18-21(2,3)16-8-6-7-9-17(16)23(18)4/h6-11H,1-5H3/b14-10+,18-11-.
What are the key properties of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 58473455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).