(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

C26H16Cl2N4O — CID 90466656

IUPAC(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESCOc1ccc2cc(-c3cnc4[nH]cc(/C=C(\C#N)c5c(Cl)cccc5Cl)c4c3)cnc2c1
InChIInChI=1S/C26H16Cl2N4O/c1-33-20-6-5-15-7-17(12-30-24(15)10-20)18-9-21-19(14-32-26(21)31-13-18)8-16(11-29)25-22(27)3-2-4-23(25)28/h2-10,12-14H,1H3,(H,31,32)/b16-8+
InChIKeyASCHQPXJJYJTEM-LZYBPNLTSA-N
MW471.35 g/mol
LogP7.16
Rot. Bonds4

About (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 90466656) has the molecular formula C26H16Cl2N4O and a molecular weight of 471.35 g/mol. Its IUPAC name is (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
PubChem CID90466656
Molecular FormulaC26H16Cl2N4O
Molecular Weight471.35 g/mol
Exact Mass470.07
IUPAC Name(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESCOc1ccc2cc(-c3cnc4[nH]cc(/C=C(\C#N)c5c(Cl)cccc5Cl)c4c3)cnc2c1
InChIInChI=1S/C26H16Cl2N4O/c1-33-20-6-5-15-7-17(12-30-24(15)10-20)18-9-21-19(14-32-26(21)31-13-18)8-16(11-29)25-22(27)3-2-4-23(25)28/h2-10,12-14H,1H3,(H,31,32)/b16-8+
InChIKeyASCHQPXJJYJTEM-LZYBPNLTSA-N
XLogP7.16
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (CID 90466656) is (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is COc1ccc2cc(-c3cnc4[nH]cc(/C=C(\C#N)c5c(Cl)cccc5Cl)c4c3)cnc2c1.
What is the InChIKey of (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The InChIKey is ASCHQPXJJYJTEM-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H16Cl2N4O/c1-33-20-6-5-15-7-17(12-30-24(15)10-20)18-9-21-19(14-32-26(21)31-13-18)8-16(11-29)25-22(27)3-2-4-23(25)28/h2-10,12-14H,1H3,(H,31,32)/b16-8+.
What are the key properties of (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile has a molecular weight of 471.35 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 90466656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).