N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine

C20H23FN2O2S — CID 24860598

IUPACN-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12
InChIInChI=1S/C20H23FN2O2S/c1-14(2)12-22-10-9-15-5-3-8-18-20(15)19(13-23-18)26(24,25)17-7-4-6-16(21)11-17/h3-8,11,13-14,22-23H,9-10,12H2,1-2H3
InChIKeyOJMJJFQJMAICMR-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.93
Rot. Bonds7

About N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine

N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 24860598) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine
PubChem CID24860598
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC NameN-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12
InChIInChI=1S/C20H23FN2O2S/c1-14(2)12-22-10-9-15-5-3-8-18-20(15)19(13-23-18)26(24,25)17-7-4-6-16(21)11-17/h3-8,11,13-14,22-23H,9-10,12H2,1-2H3
InChIKeyOJMJJFQJMAICMR-UHFFFAOYSA-N
XLogP3.93
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine (CID 24860598) is N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12.
What is the InChIKey of N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is OJMJJFQJMAICMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-14(2)12-22-10-9-15-5-3-8-18-20(15)19(13-23-18)26(24,25)17-7-4-6-16(21)11-17/h3-8,11,13-14,22-23H,9-10,12H2,1-2H3.
What are the key properties of N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine?
N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 374.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 24860598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).