2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole

C24H27FN3+ — CID 123428741

IUPAC2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole
SMILESC[N+]1(C)CCC(CC2=Nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3C2)CC1
InChIInChI=1S/C24H27FN3/c1-28(2)9-7-16(8-10-28)11-20-13-18-12-17(3-6-23(18)27-20)22-15-26-24-14-19(25)4-5-21(22)24/h3-6,12,14-16,26H,7-11,13H2,1-2H3/q+1
InChIKeyYSCOCCNFOGSJKH-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.48
Rot. Bonds3

About 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole

2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole (PubChem CID 123428741) has the molecular formula C24H27FN3+ and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole.

Molecular Properties

Compound Name2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole
PubChem CID123428741
Molecular FormulaC24H27FN3+
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole
SMILESC[N+]1(C)CCC(CC2=Nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3C2)CC1
InChIInChI=1S/C24H27FN3/c1-28(2)9-7-16(8-10-28)11-20-13-18-12-17(3-6-23(18)27-20)22-15-26-24-14-19(25)4-5-21(22)24/h3-6,12,14-16,26H,7-11,13H2,1-2H3/q+1
InChIKeyYSCOCCNFOGSJKH-UHFFFAOYSA-N
XLogP5.48
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole
CID 160852416
5-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118382430
5-(6-fluoro-1H-indol-3-yl)-1-(piperidin-4-ylmethyl)indazole
CID 118382679
6-fluoro-3-(6-piperidin-4-yloxy-3-pyridinyl)-1H-indole
CID 118292975
6-fluoro-3-(2-methyl-4-pyridinyl)-1H-indole
CID 160738701
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538381
6-fluoro-3-(oxan-4-ylmethyl)-1H-indole
CID 86276665
5-(6-fluoro-1H-indol-3-yl)-3-propan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529278
6-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118400716
6-fluoro-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060550
6-fluoro-3-[5-methyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060606

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole?
The IUPAC name of 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole (CID 123428741) is 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole.
What is the SMILES notation for 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole?
The canonical SMILES for 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole is C[N+]1(C)CCC(CC2=Nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3C2)CC1.
What is the InChIKey of 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole?
The InChIKey is YSCOCCNFOGSJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN3/c1-28(2)9-7-16(8-10-28)11-20-13-18-12-17(3-6-23(18)27-20)22-15-26-24-14-19(25)4-5-21(22)24/h3-6,12,14-16,26H,7-11,13H2,1-2H3/q+1.
What are the key properties of 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole?
2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole has a molecular weight of 376.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole is sourced from PubChem (CID 123428741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).