1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone

C30H28N6O — CID 59397766

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone
SMILESCC1CCCC(C)N1C(=O)Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2ccccc21
InChIInChI=1S/C30H28N6O/c1-18-8-5-9-19(2)36(18)25(37)17-35-16-23(20-10-3-4-13-24(20)35)30-33-28-21-11-6-14-31-26(21)27-22(29(28)34-30)12-7-15-32-27/h3-4,6-7,10-16,18-19H,5,8-9,17H2,1-2H3,(H,33,34)
InChIKeyCRRHDSLKKINSIB-UHFFFAOYSA-N
MW488.60 g/mol
LogP6.07
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone (PubChem CID 59397766) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone
PubChem CID59397766
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone
SMILESCC1CCCC(C)N1C(=O)Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2ccccc21
InChIInChI=1S/C30H28N6O/c1-18-8-5-9-19(2)36(18)25(37)17-35-16-23(20-10-3-4-13-24(20)35)30-33-28-21-11-6-14-31-26(21)27-22(29(28)34-30)12-7-15-32-27/h3-4,6-7,10-16,18-19H,5,8-9,17H2,1-2H3,(H,33,34)
InChIKeyCRRHDSLKKINSIB-UHFFFAOYSA-N
XLogP6.07
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone (CID 59397766) is 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone is CC1CCCC(C)N1C(=O)Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2ccccc21.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone?
The InChIKey is CRRHDSLKKINSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-18-8-5-9-19(2)36(18)25(37)17-35-16-23(20-10-3-4-13-24(20)35)30-33-28-21-11-6-14-31-26(21)27-22(29(28)34-30)12-7-15-32-27/h3-4,6-7,10-16,18-19H,5,8-9,17H2,1-2H3,(H,33,34).
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone has a molecular weight of 488.60 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]ethanone is sourced from PubChem (CID 59397766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).