(2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile

C42H30BrClFN7O — CID 90203824

About (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile

(2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile (PubChem CID 90203824) has the molecular formula C42H30BrClFN7O and a molecular weight of 783.11 g/mol. Its IUPAC name is (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile.

Molecular Properties

• Compound Name: (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile
• PubChem CID: 90203824
• Molecular Formula: C42H30BrClFN7O
• Molecular Weight: 783.11 g/mol
• Exact Mass: 781.14
• IUPAC Name: (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile
• SMILES: CCN(CC)c1ccncc1C(/C(=C(/C#N)c1c[nH]c2ccc(Cl)cc12)c1cnccc1Oc1ccc(F)cc1)=C(\C#N)c1c[nH]c2ccc(Br)cc12
• InChI: InChI=1S/C42H30BrClFN7O/c1-3-52(4-2)39-13-15-48-21-35(39)41(31(19-46)33-23-50-37-11-5-25(43)17-29(33)37)42(32(20-47)34-24-51-38-12-6-26(44)18-30(34)38)36-22-49-16-14-40(36)53-28-9-7-27(45)8-10-28/h5-18,21-24,50-51H,3-4H2,1-2H3/b41-31-,42-32-
• InChIKey: LNEQKISIZRZBFI-CMRZERMZSA-N
• XLogP: 11.20
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.11
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile?

The IUPAC name of (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile (CID 90203824) is (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile.

What is the SMILES notation for (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile?

The canonical SMILES for (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile is CCN(CC)c1ccncc1C(/C(=C(/C#N)c1c[nH]c2ccc(Cl)cc12)c1cnccc1Oc1ccc(F)cc1)=C(\C#N)c1c[nH]c2ccc(Br)cc12.

What is the InChIKey of (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile?

The InChIKey is LNEQKISIZRZBFI-CMRZERMZSA-N. The full InChI is InChI=1S/C42H30BrClFN7O/c1-3-52(4-2)39-13-15-48-21-35(39)41(31(19-46)33-23-50-37-11-5-25(43)17-29(33)37)42(32(20-47)34-24-51-38-12-6-26(44)18-30(34)38)36-22-49-16-14-40(36)53-28-9-7-27(45)8-10-28/h5-18,21-24,50-51H,3-4H2,1-2H3/b41-31-,42-32-.

What are the key properties of (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile?

(2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile has a molecular weight of 783.11 g/mol, XLogP of 11.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z)-2-(5-bromo-1H-indol-3-yl)-5-(5-chloro-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]-4-[4-(4-fluorophenoxy)-3-pyridinyl]hexa-2,4-dienedinitrile is sourced from PubChem (CID 90203824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).