1-benzhydrylindole-2,3-dione;hexane

C27H29NO2 — CID 174843666

IUPAC1-benzhydrylindole-2,3-dione;hexane
SMILESCCCCCC.O=C1C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H15NO2.C6H14/c23-20-17-13-7-8-14-18(17)22(21(20)24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-3-5-6-4-2/h1-14,19H;3-6H2,1-2H3
InChIKeyIMLNABVWFFYARP-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.59
Rot. Bonds6

About 1-benzhydrylindole-2,3-dione;hexane

1-benzhydrylindole-2,3-dione;hexane (PubChem CID 174843666) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-benzhydrylindole-2,3-dione;hexane.

Molecular Properties

Compound Name1-benzhydrylindole-2,3-dione;hexane
PubChem CID174843666
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-benzhydrylindole-2,3-dione;hexane
SMILESCCCCCC.O=C1C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H15NO2.C6H14/c23-20-17-13-7-8-14-18(17)22(21(20)24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-3-5-6-4-2/h1-14,19H;3-6H2,1-2H3
InChIKeyIMLNABVWFFYARP-UHFFFAOYSA-N
XLogP6.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzhydrylindole-2,3-dione;hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(dibutylamino)methyl]indole-2,3-dione
CID 3805394
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
CID 24820778
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
CID 70591028
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-(2-hexylphenyl)isoindole-1,3-dione
CID 10638446
2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854
1-chloropentane;phenylmethanediamine
CID 174896125

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylindole-2,3-dione;hexane?
The IUPAC name of 1-benzhydrylindole-2,3-dione;hexane (CID 174843666) is 1-benzhydrylindole-2,3-dione;hexane.
What is the SMILES notation for 1-benzhydrylindole-2,3-dione;hexane?
The canonical SMILES for 1-benzhydrylindole-2,3-dione;hexane is CCCCCC.O=C1C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzhydrylindole-2,3-dione;hexane?
The InChIKey is IMLNABVWFFYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2.C6H14/c23-20-17-13-7-8-14-18(17)22(21(20)24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-3-5-6-4-2/h1-14,19H;3-6H2,1-2H3.
What are the key properties of 1-benzhydrylindole-2,3-dione;hexane?
1-benzhydrylindole-2,3-dione;hexane has a molecular weight of 399.53 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylindole-2,3-dione;hexane is sourced from PubChem (CID 174843666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).