(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile

C34H23FN6O2 — CID 87428673

IUPAC(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4cccc(OC)c34)\c3cccnc3)/c3ccc(F)nc3)c2c1
InChIInChI=1S/C34H23FN6O2/c1-42-22-9-10-28-23(13-22)26(18-39-28)24(14-36)33(21-8-11-31(35)41-17-21)32(20-5-4-12-38-16-20)25(15-37)27-19-40-29-6-3-7-30(43-2)34(27)29/h3-13,16-19,39-40H,1-2H3/b32-25-,33-24-
InChIKeyZDEMCUCNCHKWOH-SPZYBIOISA-N
MW566.60 g/mol
LogP7.16
Rot. Bonds7

About (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile

(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile (PubChem CID 87428673) has the molecular formula C34H23FN6O2 and a molecular weight of 566.60 g/mol. Its IUPAC name is (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile
PubChem CID87428673
Molecular FormulaC34H23FN6O2
Molecular Weight566.60 g/mol
Exact Mass566.19
IUPAC Name(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4cccc(OC)c34)\c3cccnc3)/c3ccc(F)nc3)c2c1
InChIInChI=1S/C34H23FN6O2/c1-42-22-9-10-28-23(13-22)26(18-39-28)24(14-36)33(21-8-11-31(35)41-17-21)32(20-5-4-12-38-16-20)25(15-37)27-19-40-29-6-3-7-30(43-2)34(27)29/h3-13,16-19,39-40H,1-2H3/b32-25-,33-24-
InChIKeyZDEMCUCNCHKWOH-SPZYBIOISA-N
XLogP7.16
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile (CID 87428673) is (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile is COc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4cccc(OC)c34)\c3cccnc3)/c3ccc(F)nc3)c2c1.
What is the InChIKey of (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile?
The InChIKey is ZDEMCUCNCHKWOH-SPZYBIOISA-N. The full InChI is InChI=1S/C34H23FN6O2/c1-42-22-9-10-28-23(13-22)26(18-39-28)24(14-36)33(21-8-11-31(35)41-17-21)32(20-5-4-12-38-16-20)25(15-37)27-19-40-29-6-3-7-30(43-2)34(27)29/h3-13,16-19,39-40H,1-2H3/b32-25-,33-24-.
What are the key properties of (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile?
(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile has a molecular weight of 566.60 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile is sourced from PubChem (CID 87428673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).