3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile

C28H28N6O3 — CID 67196229

IUPAC3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C28H28N6O3/c1-3-37-25-22(5-4-12-30-25)28(23-17-19(18-29)6-11-24(23)31-27(28)36)32-21-9-7-20(8-10-21)26(35)34-15-13-33(2)14-16-34/h4-12,17,32H,3,13-16H2,1-2H3,(H,31,36)
InChIKeySJTHOQGEIYDMCE-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.05
Rot. Bonds6

About 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile (PubChem CID 67196229) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile
PubChem CID67196229
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C28H28N6O3/c1-3-37-25-22(5-4-12-30-25)28(23-17-19(18-29)6-11-24(23)31-27(28)36)32-21-9-7-20(8-10-21)26(35)34-15-13-33(2)14-16-34/h4-12,17,32H,3,13-16H2,1-2H3,(H,31,36)
InChIKeySJTHOQGEIYDMCE-UHFFFAOYSA-N
XLogP3.05
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile (CID 67196229) is 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile is CCOc1ncccc1C1(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile?
The InChIKey is SJTHOQGEIYDMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-3-37-25-22(5-4-12-30-25)28(23-17-19(18-29)6-11-24(23)31-27(28)36)32-21-9-7-20(8-10-21)26(35)34-15-13-33(2)14-16-34/h4-12,17,32H,3,13-16H2,1-2H3,(H,31,36).
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-oxo-1H-indole-5-carbonitrile is sourced from PubChem (CID 67196229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).