N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C29H29N3O3 — CID 136618073

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
• PubChem CID: 136618073
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: N-[5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methyl-4-pyridinyl)furan-2-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
• SMILES: Cc1cc(-c2cc(-c3ccc(OCCN(C)C)cc3)oc2-c2ccc3c(c2)CCC3=NO)ccn1
• 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
• InChIKey: CIMCQSHAESEROO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 71.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).