6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C28H32N2O2 — CID 10960943

IUPAC6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C28H32N2O2/c1-20(31)23-11-12-25-26-24(23)10-7-16-28(26,27(32)29-25)15-5-6-17-30-18-13-22(14-19-30)21-8-3-2-4-9-21/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,29,32)
InChIKeyCUBVIRNGTGDSLI-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.38
Rot. Bonds7

About 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10960943) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10960943
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C28H32N2O2/c1-20(31)23-11-12-25-26-24(23)10-7-16-28(26,27(32)29-25)15-5-6-17-30-18-13-22(14-19-30)21-8-3-2-4-9-21/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,29,32)
InChIKeyCUBVIRNGTGDSLI-UHFFFAOYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one with MolForge

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Related Compounds

DR-4004
CID 9843179
N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide
CID 9926586
1-(Naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxamide
CID 515964
Anthraquinone, 2-acetamido-
CID 95707
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896
3-[3-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329901
3-[2-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329902

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10960943) is 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is CC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2.
What is the InChIKey of 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is CUBVIRNGTGDSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20(31)23-11-12-25-26-24(23)10-7-16-28(26,27(32)29-25)15-5-6-17-30-18-13-22(14-19-30)21-8-3-2-4-9-21/h2-4,8-9,11-13H,5-7,10,14-19H2,1H3,(H,29,32).
What are the key properties of 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 428.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10960943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).