3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one

C42H50BrN3O2 — CID 159189190

IUPAC3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one
SMILESCCN(CC)CC.NC1CCc2ccccc21.O=C1CC(Br)c2ccccc21.O=C1CC(NC2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C18H17NO.C9H7BrO.C9H11N.C6H15N/c20-18-11-17(14-7-3-4-8-15(14)18)19-16-10-9-12-5-1-2-6-13(12)16;10-8-5-9(11)7-4-2-1-3-6(7)8;10-9-6-5-7-3-1-2-4-8(7)9;1-4-7(5-2)6-3/h1-8,16-17,19H,9-11H2;1-4,8H,5H2;1-4,9H,5-6,10H2;4-6H2,1-3H3
InChIKeyKNWHWFQUSJKAJV-UHFFFAOYSA-N
MW708.78 g/mol
LogP9.28
Rot. Bonds5

About 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one

3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one (PubChem CID 159189190) has the molecular formula C42H50BrN3O2 and a molecular weight of 708.78 g/mol. Its IUPAC name is 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one
PubChem CID159189190
Molecular FormulaC42H50BrN3O2
Molecular Weight708.78 g/mol
Exact Mass707.31
IUPAC Name3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one
SMILESCCN(CC)CC.NC1CCc2ccccc21.O=C1CC(Br)c2ccccc21.O=C1CC(NC2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C18H17NO.C9H7BrO.C9H11N.C6H15N/c20-18-11-17(14-7-3-4-8-15(14)18)19-16-10-9-12-5-1-2-6-13(12)16;10-8-5-9(11)7-4-2-1-3-6(7)8;10-9-6-5-7-3-1-2-4-8(7)9;1-4-7(5-2)6-3/h1-8,16-17,19H,9-11H2;1-4,8H,5H2;1-4,9H,5-6,10H2;4-6H2,1-3H3
InChIKeyKNWHWFQUSJKAJV-UHFFFAOYSA-N
XLogP9.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one?
The IUPAC name of 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one (CID 159189190) is 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one is CCN(CC)CC.NC1CCc2ccccc21.O=C1CC(Br)c2ccccc21.O=C1CC(NC2CCc3ccccc32)c2ccccc21.
What is the InChIKey of 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one?
The InChIKey is KNWHWFQUSJKAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO.C9H7BrO.C9H11N.C6H15N/c20-18-11-17(14-7-3-4-8-15(14)18)19-16-10-9-12-5-1-2-6-13(12)16;10-8-5-9(11)7-4-2-1-3-6(7)8;10-9-6-5-7-3-1-2-4-8(7)9;1-4-7(5-2)6-3/h1-8,16-17,19H,9-11H2;1-4,8H,5H2;1-4,9H,5-6,10H2;4-6H2,1-3H3.
What are the key properties of 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one?
3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one has a molecular weight of 708.78 g/mol, XLogP of 9.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydroinden-1-one;N,N-diethylethanamine;2,3-dihydro-1H-inden-1-amine;3-(2,3-dihydro-1H-inden-1-ylamino)-2,3-dihydroinden-1-one is sourced from PubChem (CID 159189190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).