(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile

C32H18ClFN6 — CID 87428589

IUPAC(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
SMILESN#C/C(=C(C(=C(/C#N)c1c[nH]c2ccc(Cl)cc12)/c1cccnc1)\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C32H18ClFN6/c33-21-5-7-29-23(11-21)27(17-39-29)25(13-35)31(19-3-1-9-37-15-19)32(20-4-2-10-38-16-20)26(14-36)28-18-40-30-8-6-22(34)12-24(28)30/h1-12,15-18,39-40H/b31-25-,32-26-
InChIKeyGUCFIIYGHIWBAS-WVMMTVHUSA-N
MW540.99 g/mol
LogP7.80
Rot. Bonds5

About (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile

(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile (PubChem CID 87428589) has the molecular formula C32H18ClFN6 and a molecular weight of 540.99 g/mol. Its IUPAC name is (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
PubChem CID87428589
Molecular FormulaC32H18ClFN6
Molecular Weight540.99 g/mol
Exact Mass540.13
IUPAC Name(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
SMILESN#C/C(=C(C(=C(/C#N)c1c[nH]c2ccc(Cl)cc12)/c1cccnc1)\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C32H18ClFN6/c33-21-5-7-29-23(11-21)27(17-39-29)25(13-35)31(19-3-1-9-37-15-19)32(20-4-2-10-38-16-20)26(14-36)28-18-40-30-8-6-22(34)12-24(28)30/h1-12,15-18,39-40H/b31-25-,32-26-
InChIKeyGUCFIIYGHIWBAS-WVMMTVHUSA-N
XLogP7.80
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile (CID 87428589) is (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile is N#C/C(=C(C(=C(/C#N)c1c[nH]c2ccc(Cl)cc12)/c1cccnc1)\c1cccnc1)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The InChIKey is GUCFIIYGHIWBAS-WVMMTVHUSA-N. The full InChI is InChI=1S/C32H18ClFN6/c33-21-5-7-29-23(11-21)27(17-39-29)25(13-35)31(19-3-1-9-37-15-19)32(20-4-2-10-38-16-20)26(14-36)28-18-40-30-8-6-22(34)12-24(28)30/h1-12,15-18,39-40H/b31-25-,32-26-.
What are the key properties of (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
(2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile has a molecular weight of 540.99 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(5-chloro-1H-indol-3-yl)-5-(5-fluoro-1H-indol-3-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile is sourced from PubChem (CID 87428589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).