2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole

C32H28N2 — CID 166805755

IUPAC2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole
SMILESC=C/C=C(/C1=Nc2cc3c(cc2C1)N=C(/C(=C/C=C)c1ccccc1C)C3)c1ccccc1C
InChIInChI=1S/C32H28N2/c1-5-11-27(25-15-9-7-13-21(25)3)31-19-23-17-30-24(18-29(23)33-31)20-32(34-30)28(12-6-2)26-16-10-8-14-22(26)4/h5-18H,1-2,19-20H2,3-4H3/b27-11+,28-12+
InChIKeyINDIAVKSWFIRJS-NXMZODBASA-N
MW440.59 g/mol
LogP8.10
Rot. Bonds6

About 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole

2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole (PubChem CID 166805755) has the molecular formula C32H28N2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole.

Molecular Properties

Compound Name2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole
PubChem CID166805755
Molecular FormulaC32H28N2
Molecular Weight440.59 g/mol
Exact Mass440.23
IUPAC Name2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole
SMILESC=C/C=C(/C1=Nc2cc3c(cc2C1)N=C(/C(=C/C=C)c1ccccc1C)C3)c1ccccc1C
InChIInChI=1S/C32H28N2/c1-5-11-27(25-15-9-7-13-21(25)3)31-19-23-17-30-24(18-29(23)33-31)20-32(34-30)28(12-6-2)26-16-10-8-14-22(26)4/h5-18H,1-2,19-20H2,3-4H3/b27-11+,28-12+
InChIKeyINDIAVKSWFIRJS-NXMZODBASA-N
XLogP8.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole?
The IUPAC name of 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole (CID 166805755) is 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole.
What is the SMILES notation for 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole?
The canonical SMILES for 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole is C=C/C=C(/C1=Nc2cc3c(cc2C1)N=C(/C(=C/C=C)c1ccccc1C)C3)c1ccccc1C.
What is the InChIKey of 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole?
The InChIKey is INDIAVKSWFIRJS-NXMZODBASA-N. The full InChI is InChI=1S/C32H28N2/c1-5-11-27(25-15-9-7-13-21(25)3)31-19-23-17-30-24(18-29(23)33-31)20-32(34-30)28(12-6-2)26-16-10-8-14-22(26)4/h5-18H,1-2,19-20H2,3-4H3/b27-11+,28-12+.
What are the key properties of 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole?
2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole has a molecular weight of 440.59 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-3,7-dihydropyrrolo[2,3-f]indole is sourced from PubChem (CID 166805755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).