2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

C30H25N3O3 — CID 3548827

IUPAC2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3c(C)n(C)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25N3O3/c1-19-26(24-7-5-6-8-27(24)33(19)2)18-32-30-25(17-31)28(20-9-13-22(34-3)14-10-20)29(36-30)21-11-15-23(35-4)16-12-21/h5-16,18H,1-4H3
InChIKeyXPSFTTVHDJTCOD-UHFFFAOYSA-N
MW475.55 g/mol
LogP7.05
Rot. Bonds6

About 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 3548827) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
PubChem CID3548827
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3c(C)n(C)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H25N3O3/c1-19-26(24-7-5-6-8-27(24)33(19)2)18-32-30-25(17-31)28(20-9-13-22(34-3)14-10-20)29(36-30)21-11-15-23(35-4)16-12-21/h5-16,18H,1-4H3
InChIKeyXPSFTTVHDJTCOD-UHFFFAOYSA-N
XLogP7.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
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 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 3548827) is 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3c(C)n(C)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is XPSFTTVHDJTCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-19-26(24-7-5-6-8-27(24)33(19)2)18-32-30-25(17-31)28(20-9-13-22(34-3)14-10-20)29(36-30)21-11-15-23(35-4)16-12-21/h5-16,18H,1-4H3.
What are the key properties of 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 475.55 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 3548827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).