(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile

C43H34N6O4 — CID 87428417

IUPAC(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4ccc(-c5cc(OC)c(OC)c(OC)c5)cc34)\c3cccnc3)/c3cnccc3C)c2c1
InChIInChI=1S/C43H34N6O4/c1-25-12-14-47-22-34(25)42(33(20-45)36-24-49-38-11-9-29(50-2)18-31(36)38)41(27-7-6-13-46-21-27)32(19-44)35-23-48-37-10-8-26(15-30(35)37)28-16-39(51-3)43(53-5)40(17-28)52-4/h6-18,21-24,48-49H,1-5H3/b41-32-,42-33-
InChIKeyATSGAXHENGBIBS-KDTHUBRDSA-N
MW698.78 g/mol
LogP9.02
Rot. Bonds10

About (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile

(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile (PubChem CID 87428417) has the molecular formula C43H34N6O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
PubChem CID87428417
Molecular FormulaC43H34N6O4
Molecular Weight698.78 g/mol
Exact Mass698.26
IUPAC Name(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4ccc(-c5cc(OC)c(OC)c(OC)c5)cc34)\c3cccnc3)/c3cnccc3C)c2c1
InChIInChI=1S/C43H34N6O4/c1-25-12-14-47-22-34(25)42(33(20-45)36-24-49-38-11-9-29(50-2)18-31(36)38)41(27-7-6-13-46-21-27)32(19-44)35-23-48-37-10-8-26(15-30(35)37)28-16-39(51-3)43(53-5)40(17-28)52-4/h6-18,21-24,48-49H,1-5H3/b41-32-,42-33-
InChIKeyATSGAXHENGBIBS-KDTHUBRDSA-N
XLogP9.02
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile (CID 87428417) is (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile is COc1ccc2[nH]cc(/C(C#N)=C(C(=C(\C#N)c3c[nH]c4ccc(-c5cc(OC)c(OC)c(OC)c5)cc34)\c3cccnc3)/c3cnccc3C)c2c1.
What is the InChIKey of (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The InChIKey is ATSGAXHENGBIBS-KDTHUBRDSA-N. The full InChI is InChI=1S/C43H34N6O4/c1-25-12-14-47-22-34(25)42(33(20-45)36-24-49-38-11-9-29(50-2)18-31(36)38)41(27-7-6-13-46-21-27)32(19-44)35-23-48-37-10-8-26(15-30(35)37)28-16-39(51-3)43(53-5)40(17-28)52-4/h6-18,21-24,48-49H,1-5H3/b41-32-,42-33-.
What are the key properties of (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile has a molecular weight of 698.78 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile is sourced from PubChem (CID 87428417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).