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

C34H22FN5O — CID 87428866

IUPAC(2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(/C#N)c3c[nH]c4ccccc34)\c3ccc(F)cc3)/c3ccccn3)c2c1
InChIInChI=1S/C34H22FN5O/c1-41-23-13-14-31-25(16-23)29(20-40-31)27(18-37)34(32-8-4-5-15-38-32)33(21-9-11-22(35)12-10-21)26(17-36)28-19-39-30-7-3-2-6-24(28)30/h2-16,19-20,39-40H,1H3/b33-26+,34-27-
InChIKeyWKAGKPOKWBGFHT-ALNDIFHZSA-N
MW535.58 g/mol
LogP7.76
Rot. Bonds6

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

(2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile (PubChem CID 87428866) has the molecular formula C34H22FN5O and a molecular weight of 535.58 g/mol. Its IUPAC name is (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile
PubChem CID87428866
Molecular FormulaC34H22FN5O
Molecular Weight535.58 g/mol
Exact Mass535.18
IUPAC Name(2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(/C#N)c3c[nH]c4ccccc34)\c3ccc(F)cc3)/c3ccccn3)c2c1
InChIInChI=1S/C34H22FN5O/c1-41-23-13-14-31-25(16-23)29(20-40-31)27(18-37)34(32-8-4-5-15-38-32)33(21-9-11-22(35)12-10-21)26(17-36)28-19-39-30-7-3-2-6-24(28)30/h2-16,19-20,39-40H,1H3/b33-26+,34-27-
InChIKeyWKAGKPOKWBGFHT-ALNDIFHZSA-N
XLogP7.76
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 57.76
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile (CID 87428866) is (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile is COc1ccc2[nH]cc(/C(C#N)=C(C(=C(/C#N)c3c[nH]c4ccccc34)\c3ccc(F)cc3)/c3ccccn3)c2c1.
What is the InChIKey of (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile?
The InChIKey is WKAGKPOKWBGFHT-ALNDIFHZSA-N. The full InChI is InChI=1S/C34H22FN5O/c1-41-23-13-14-31-25(16-23)29(20-40-31)27(18-37)34(32-8-4-5-15-38-32)33(21-9-11-22(35)12-10-21)26(17-36)28-19-39-30-7-3-2-6-24(28)30/h2-16,19-20,39-40H,1H3/b33-26+,34-27-.
What are the key properties of (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile?
(2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile has a molecular weight of 535.58 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-4-pyridin-2-ylhexa-2,4-dienedinitrile is sourced from PubChem (CID 87428866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).