N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine

C23H30FN3O2S — CID 23377505

IUPACN-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine
SMILESCNOOSCc1ccc2c(c1)N(C1CCN(CCc3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C23H30FN3O2S/c1-25-28-29-30-17-19-2-5-20-9-15-27(23(20)16-19)22-10-13-26(14-11-22)12-8-18-3-6-21(24)7-4-18/h2-7,16,22,25H,8-15,17H2,1H3
InChIKeyNQWXPWBXLMJPNM-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.13
Rot. Bonds9

About N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine

N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine (PubChem CID 23377505) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine.

Molecular Properties

Compound NameN-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine
PubChem CID23377505
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC NameN-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine
SMILESCNOOSCc1ccc2c(c1)N(C1CCN(CCc3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C23H30FN3O2S/c1-25-28-29-30-17-19-2-5-20-9-15-27(23(20)16-19)22-10-13-26(14-11-22)12-8-18-3-6-21(24)7-4-18/h2-7,16,22,25H,8-15,17H2,1H3
InChIKeyNQWXPWBXLMJPNM-UHFFFAOYSA-N
XLogP4.13
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-6-methoxy-2,3-dihydroindole
CID 22038156
1-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]ethanol
CID 22037899
1-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]ethanol
CID 22038243
2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]-N-propylacetamide
CID 22038241
N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methyl]butanamide
CID 22038292
[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]-pyrrol-1-ylmethanone
CID 22037988
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-4-methoxy-2,3-dihydroindole
CID 22038366
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-(1-pyridin-2-ylethyl)-2,3-dihydroindole
CID 22038027
1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindole
CID 22037972
6-(chloromethyl)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindole
CID 22038365
[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]-pyridin-2-ylmethanol
CID 22037901
1-(1-ethylpiperidin-4-yl)-6-[(1-ethylpiperidin-4-yl)methyl]-2,3-dihydroindole
CID 174441483

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine?
The IUPAC name of N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine (CID 23377505) is N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine.
What is the SMILES notation for N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine?
The canonical SMILES for N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine is CNOOSCc1ccc2c(c1)N(C1CCN(CCc3ccc(F)cc3)CC1)CC2.
What is the InChIKey of N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine?
The InChIKey is NQWXPWBXLMJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-25-28-29-30-17-19-2-5-20-9-15-27(23(20)16-19)22-10-13-26(14-11-22)12-8-18-3-6-21(24)7-4-18/h2-7,16,22,25H,8-15,17H2,1H3.
What are the key properties of N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine?
N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine has a molecular weight of 431.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]methylsulfanylperoxy]methanamine is sourced from PubChem (CID 23377505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).