About N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 136618073) has the molecular formula C29H29N3O3
and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
Molecular Properties
| Compound Name | N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine |
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| PubChem CID | 136618073 |
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| Molecular Formula | C29H29N3O3 |
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| Molecular Weight | 467.57 g/mol |
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| Exact Mass | 467.22 |
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| IUPAC Name | N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine |
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| SMILES | Cc1cc(-c2cc(-c3ccc(OCCN(C)C)cc3)oc2-c2ccc3c(c2)CCC3=NO)ccn1 |
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| InChI | InChI=1S/C29H29N3O3/c1-19-16-22(12-13-30-19)26-18-28(20-4-8-24(9-5-20)34-15-14-32(2)3)35-29(26)23-6-10-25-21(17-23)7-11-27(25)31-33/h4-6,8-10,12-13,16-18,33H,7,11,14-15H2,1-3H3 |
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| InChIKey | CIMCQSHAESEROO-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 71.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.57 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 136618073) is N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is Cc1cc(-c2cc(-c3ccc(OCCN(C)C)cc3)oc2-c2ccc3c(c2)CCC3=NO)ccn1.
What is the InChIKey of N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is CIMCQSHAESEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-16-22(12-13-30-19)26-18-28(20-4-8-24(9-5-20)34-15-14-32(2)3)35-29(26)23-6-10-25-21(17-23)7-11-27(25)31-33/h4-6,8-10,12-13,16-18,33H,7,11,14-15H2,1-3H3.
What are the key properties of N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 467.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 136618073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).