4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile

C35H23N3O4 — CID 10256973

IUPAC4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile
SMILESCOc1cc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2cc1/C=N/c1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIInChI=1S/C35H23N3O4/c1-39-30-19-27-25(31(22-10-4-2-5-11-22)33(38-27)23-12-6-3-7-13-23)18-24(30)21-37-35-26(20-36)32(28-14-8-16-40-28)34(42-35)29-15-9-17-41-29/h2-19,21,38H,1H3/b37-21+
InChIKeyWMLSYOZTPYZRDH-FDALDRLYSA-N
MW549.59 g/mol
LogP9.25
Rot. Bonds7

About 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile

4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile (PubChem CID 10256973) has the molecular formula C35H23N3O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile.

Molecular Properties

Compound Name4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile
PubChem CID10256973
Molecular FormulaC35H23N3O4
Molecular Weight549.59 g/mol
Exact Mass549.17
IUPAC Name4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile
SMILESCOc1cc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2cc1/C=N/c1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIInChI=1S/C35H23N3O4/c1-39-30-19-27-25(31(22-10-4-2-5-11-22)33(38-27)23-12-6-3-7-13-23)18-24(30)21-37-35-26(20-36)32(28-14-8-16-40-28)34(42-35)29-15-9-17-41-29/h2-19,21,38H,1H3/b37-21+
InChIKeyWMLSYOZTPYZRDH-FDALDRLYSA-N
XLogP9.25
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile?
The IUPAC name of 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile (CID 10256973) is 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile.
What is the SMILES notation for 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile?
The canonical SMILES for 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile is COc1cc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2cc1/C=N/c1oc(-c2ccco2)c(-c2ccco2)c1C#N.
What is the InChIKey of 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile?
The InChIKey is WMLSYOZTPYZRDH-FDALDRLYSA-N. The full InChI is InChI=1S/C35H23N3O4/c1-39-30-19-27-25(31(22-10-4-2-5-11-22)33(38-27)23-12-6-3-7-13-23)18-24(30)21-37-35-26(20-36)32(28-14-8-16-40-28)34(42-35)29-15-9-17-41-29/h2-19,21,38H,1H3/b37-21+.
What are the key properties of 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile?
4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile has a molecular weight of 549.59 g/mol, XLogP of 9.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 10256973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).