3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile

C26H21N5O — CID 3233817

IUPAC3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIInChI=1S/C26H21N5O/c1-32-20-9-10-23-22(14-20)19(16-29-23)11-12-28-26-21-7-2-3-8-24(21)30-25(31-26)18-6-4-5-17(13-18)15-27/h2-10,13-14,16,29H,11-12H2,1H3,(H,28,30,31)
InChIKeyODQGYUFGQOBQKF-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.31
Rot. Bonds6

About 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile

3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile (PubChem CID 3233817) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile
PubChem CID3233817
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIInChI=1S/C26H21N5O/c1-32-20-9-10-23-22(14-20)19(16-29-23)11-12-28-26-21-7-2-3-8-24(21)30-25(31-26)18-6-4-5-17(13-18)15-27/h2-10,13-14,16,29H,11-12H2,1H3,(H,28,30,31)
InChIKeyODQGYUFGQOBQKF-UHFFFAOYSA-N
XLogP5.31
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile (CID 3233817) is 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile is COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1.
What is the InChIKey of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile?
The InChIKey is ODQGYUFGQOBQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O/c1-32-20-9-10-23-22(14-20)19(16-29-23)11-12-28-26-21-7-2-3-8-24(21)30-25(31-26)18-6-4-5-17(13-18)15-27/h2-10,13-14,16,29H,11-12H2,1H3,(H,28,30,31).
What are the key properties of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile?
3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile has a molecular weight of 419.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]benzonitrile is sourced from PubChem (CID 3233817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).