2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine

C24H32FN5O3S — CID 167070503

IUPAC2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine
SMILESNCCOCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C24H32FN5O3S/c25-24-20(7-6-11-27-24)17-28(14-16-33-15-10-26)18-21-19-30(23-9-3-2-8-22(21)23)34(31,32)29-12-4-1-5-13-29/h2-3,6-9,11,19H,1,4-5,10,12-18,26H2
InChIKeyLDNCXDUJRDDXGW-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.73
Rot. Bonds11

About 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine

2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine (PubChem CID 167070503) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine
PubChem CID167070503
Molecular FormulaC24H32FN5O3S
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine
SMILESNCCOCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C24H32FN5O3S/c25-24-20(7-6-11-27-24)17-28(14-16-33-15-10-26)18-21-19-30(23-9-3-2-8-22(21)23)34(31,32)29-12-4-1-5-13-29/h2-3,6-9,11,19H,1,4-5,10,12-18,26H2
InChIKeyLDNCXDUJRDDXGW-UHFFFAOYSA-N
XLogP2.73
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
CID 167070523
N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
CID 170541769
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine
CID 163299342
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine
CID 163299347
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine
CID 163299249
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299264
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299265
N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine
CID 163299358
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine
CID 170541756
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 163299434
2-(1-ethylsulfonylindol-3-yl)ethanamine
CID 82481545
1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine?
The IUPAC name of 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine (CID 167070503) is 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine is NCCOCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12.
What is the InChIKey of 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine?
The InChIKey is LDNCXDUJRDDXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c25-24-20(7-6-11-27-24)17-28(14-16-33-15-10-26)18-21-19-30(23-9-3-2-8-22(21)23)34(31,32)29-12-4-1-5-13-29/h2-3,6-9,11,19H,1,4-5,10,12-18,26H2.
What are the key properties of 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine?
2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine has a molecular weight of 489.62 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine is sourced from PubChem (CID 167070503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).