N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine

C21H25FN2OS — CID 67018380

IUPACN-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cc(F)ccc1Sc1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C21H25FN2OS/c1-5-24(6-2)13-15-11-16(22)7-10-19(15)26-20-12-23-17-8-9-18(25-4)14(3)21(17)20/h7-12,23H,5-6,13H2,1-4H3
InChIKeyICDUHCRVNPBELT-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.62
Rot. Bonds7

About N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine

N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 67018380) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID67018380
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC NameN-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cc(F)ccc1Sc1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C21H25FN2OS/c1-5-24(6-2)13-15-11-16(22)7-10-19(15)26-20-12-23-17-8-9-18(25-4)14(3)21(17)20/h7-12,23H,5-6,13H2,1-4H3
InChIKeyICDUHCRVNPBELT-UHFFFAOYSA-N
XLogP5.62
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine (CID 67018380) is N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine is CCN(CC)Cc1cc(F)ccc1Sc1c[nH]c2ccc(OC)c(C)c12.
What is the InChIKey of N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is ICDUHCRVNPBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-5-24(6-2)13-15-11-16(22)7-10-19(15)26-20-12-23-17-8-9-18(25-4)14(3)21(17)20/h7-12,23H,5-6,13H2,1-4H3.
What are the key properties of N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 372.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 67018380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).