N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene

C39H38N4O2 — CID 161262985

IUPACN-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene
SMILESCN(C)C1CCc2cc(C(C)(C)NC(=O)c3ccc4c(=O)c5ccccc5[nH]c4c3)ccc21.[C-]#[N+]c1ccc2c(c1)CCC2=C
InChIInChI=1S/C28H29N3O2.C11H9N/c1-28(2,19-11-13-20-17(15-19)10-14-25(20)31(3)4)30-27(33)18-9-12-22-24(16-18)29-23-8-6-5-7-21(23)26(22)32;1-8-3-4-9-7-10(12-2)5-6-11(8)9/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H,29,32)(H,30,33);5-7H,1,3-4H2
InChIKeyVCUNSAODQSPZLK-UHFFFAOYSA-N
MW594.76 g/mol
LogP8.09
Rot. Bonds4

About N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene

N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene (PubChem CID 161262985) has the molecular formula C39H38N4O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene.

Molecular Properties

Compound NameN-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene
PubChem CID161262985
Molecular FormulaC39H38N4O2
Molecular Weight594.76 g/mol
Exact Mass594.30
IUPAC NameN-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene
SMILESCN(C)C1CCc2cc(C(C)(C)NC(=O)c3ccc4c(=O)c5ccccc5[nH]c4c3)ccc21.[C-]#[N+]c1ccc2c(c1)CCC2=C
InChIInChI=1S/C28H29N3O2.C11H9N/c1-28(2,19-11-13-20-17(15-19)10-14-25(20)31(3)4)30-27(33)18-9-12-22-24(16-18)29-23-8-6-5-7-21(23)26(22)32;1-8-3-4-9-7-10(12-2)5-6-11(8)9/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H,29,32)(H,30,33);5-7H,1,3-4H2
InChIKeyVCUNSAODQSPZLK-UHFFFAOYSA-N
XLogP8.09
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene?
The IUPAC name of N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene (CID 161262985) is N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene.
What is the SMILES notation for N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene?
The canonical SMILES for N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene is CN(C)C1CCc2cc(C(C)(C)NC(=O)c3ccc4c(=O)c5ccccc5[nH]c4c3)ccc21.[C-]#[N+]c1ccc2c(c1)CCC2=C.
What is the InChIKey of N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene?
The InChIKey is VCUNSAODQSPZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2.C11H9N/c1-28(2,19-11-13-20-17(15-19)10-14-25(20)31(3)4)30-27(33)18-9-12-22-24(16-18)29-23-8-6-5-7-21(23)26(22)32;1-8-3-4-9-7-10(12-2)5-6-11(8)9/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H,29,32)(H,30,33);5-7H,1,3-4H2.
What are the key properties of N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene?
N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene has a molecular weight of 594.76 g/mol, XLogP of 8.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-isocyano-3-methylidene-1,2-dihydroindene is sourced from PubChem (CID 161262985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).