[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone

C26H25N3O3 — CID 163758287

IUPAC[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone
SMILESCOc1cc(=C2N=c3ccccc3=C2C(=O)c2ccoc2)[nH]/c1=C\C(N)=C(/C)C=C(C)C
InChIInChI=1S/C26H25N3O3/c1-15(2)11-16(3)19(27)12-21-23(31-4)13-22(28-21)25-24(26(30)17-9-10-32-14-17)18-7-5-6-8-20(18)29-25/h5-14,28H,27H2,1-4H3/b19-16-,21-12-,25-22?
InChIKeyDRSVTQGJYZOWAE-XSLRFWDGSA-N
MW427.50 g/mol
LogP2.07
Rot. Bonds5

About [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone

[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone (PubChem CID 163758287) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone
PubChem CID163758287
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone
SMILESCOc1cc(=C2N=c3ccccc3=C2C(=O)c2ccoc2)[nH]/c1=C\C(N)=C(/C)C=C(C)C
InChIInChI=1S/C26H25N3O3/c1-15(2)11-16(3)19(27)12-21-23(31-4)13-22(28-21)25-24(26(30)17-9-10-32-14-17)18-7-5-6-8-20(18)29-25/h5-14,28H,27H2,1-4H3/b19-16-,21-12-,25-22?
InChIKeyDRSVTQGJYZOWAE-XSLRFWDGSA-N
XLogP2.07
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone?
The IUPAC name of [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone (CID 163758287) is [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone?
The canonical SMILES for [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone is COc1cc(=C2N=c3ccccc3=C2C(=O)c2ccoc2)[nH]/c1=C\C(N)=C(/C)C=C(C)C.
What is the InChIKey of [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone?
The InChIKey is DRSVTQGJYZOWAE-XSLRFWDGSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-15(2)11-16(3)19(27)12-21-23(31-4)13-22(28-21)25-24(26(30)17-9-10-32-14-17)18-7-5-6-8-20(18)29-25/h5-14,28H,27H2,1-4H3/b19-16-,21-12-,25-22?.
What are the key properties of [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone?
[2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone has a molecular weight of 427.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5Z)-5-[(2Z)-2-amino-3,5-dimethylhexa-2,4-dienylidene]-4-methoxypyrrol-2-ylidene]indol-3-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 163758287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).