2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one

C28H34N2O — CID 101372934

IUPAC2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one
SMILESCCCCCCCC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C)cc12
InChIInChI=1S/C28H34N2O/c1-4-5-6-7-8-11-21(31)17-28(3,24-18-29-26-13-10-9-12-22(24)26)25-19-30-27-15-14-20(2)16-23(25)27/h9-10,12-16,18-19,29-30H,4-8,11,17H2,1-3H3
InChIKeyCOVQRUBAJJNIAM-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.58
Rot. Bonds10

About 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one

2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one (PubChem CID 101372934) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one
PubChem CID101372934
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one
SMILESCCCCCCCC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C)cc12
InChIInChI=1S/C28H34N2O/c1-4-5-6-7-8-11-21(31)17-28(3,24-18-29-26-13-10-9-12-22(24)26)25-19-30-27-15-14-20(2)16-23(25)27/h9-10,12-16,18-19,29-30H,4-8,11,17H2,1-3H3
InChIKeyCOVQRUBAJJNIAM-UHFFFAOYSA-N
XLogP7.58
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897889
1H-indol-3-ol;octadecanoic acid
CID 22916327
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
3-amino-3-(1H-indol-3-yl)nonanoic acid;dihydrochloride
CID 174428553
3-[1-methoxy-2-(4-methylphenyl)propan-2-yl]-1H-indole
CID 123342747
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
2,2-dimethyl-1-(5-methyl-1H-indol-3-yl)butan-1-one
CID 55220154
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 113084102
[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate
CID 132967723
3-[1-(1H-indol-3-yl)-1-(4-methylphenyl)ethyl]-1H-indole
CID 72793438

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one?
The IUPAC name of 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one (CID 101372934) is 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one is CCCCCCCC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccc(C)cc12.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one?
The InChIKey is COVQRUBAJJNIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O/c1-4-5-6-7-8-11-21(31)17-28(3,24-18-29-26-13-10-9-12-22(24)26)25-19-30-27-15-14-20(2)16-23(25)27/h9-10,12-16,18-19,29-30H,4-8,11,17H2,1-3H3.
What are the key properties of 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one?
2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one has a molecular weight of 414.59 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one is sourced from PubChem (CID 101372934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).