3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile

C28H30N6O2 — CID 67193784

IUPAC3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C28H30N6O2/c1-3-36-26-23(5-4-12-30-26)28(24-17-21(18-29)8-11-25(24)32-27(28)35)31-19-20-6-9-22(10-7-20)34-15-13-33(2)14-16-34/h4-12,17,31H,3,13-16,19H2,1-2H3,(H,32,35)
InChIKeySFKPOLCQAQILBO-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.09
Rot. Bonds7

About 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile (PubChem CID 67193784) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile
PubChem CID67193784
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C28H30N6O2/c1-3-36-26-23(5-4-12-30-26)28(24-17-21(18-29)8-11-25(24)32-27(28)35)31-19-20-6-9-22(10-7-20)34-15-13-33(2)14-16-34/h4-12,17,31H,3,13-16,19H2,1-2H3,(H,32,35)
InChIKeySFKPOLCQAQILBO-UHFFFAOYSA-N
XLogP3.09
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile (CID 67193784) is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile?
The InChIKey is SFKPOLCQAQILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-3-36-26-23(5-4-12-30-26)28(24-17-21(18-29)8-11-25(24)32-27(28)35)31-19-20-6-9-22(10-7-20)34-15-13-33(2)14-16-34/h4-12,17,31H,3,13-16,19H2,1-2H3,(H,32,35).
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile has a molecular weight of 482.59 g/mol, XLogP of 3.09, 7 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-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1H-indole-5-carbonitrile is sourced from PubChem (CID 67193784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).