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

C27H29FN2 — CID 174246607

IUPACN-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3cc(C)ccc32)cc1
InChIInChI=1S/C27H29FN2/c1-4-29-16-15-21-10-12-22(13-11-21)18-30-25-14-9-19(2)17-24(25)26(28)27(30)23-8-6-5-7-20(23)3/h5-14,17,29H,4,15-16,18H2,1-3H3
InChIKeySOZCQUWVLJFETL-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.26
Rot. Bonds7

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

N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine (PubChem CID 174246607) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
PubChem CID174246607
Molecular FormulaC27H29FN2
Molecular Weight400.54 g/mol
Exact Mass400.23
IUPAC NameN-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3cc(C)ccc32)cc1
InChIInChI=1S/C27H29FN2/c1-4-29-16-15-21-10-12-22(13-11-21)18-30-25-14-9-19(2)17-24(25)26(28)27(30)23-8-6-5-7-20(23)3/h5-14,17,29H,4,15-16,18H2,1-3H3
InChIKeySOZCQUWVLJFETL-UHFFFAOYSA-N
XLogP6.26
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine (CID 174246607) is N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine is CCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3cc(C)ccc32)cc1.
What is the InChIKey of N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine?
The InChIKey is SOZCQUWVLJFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2/c1-4-29-16-15-21-10-12-22(13-11-21)18-30-25-14-9-19(2)17-24(25)26(28)27(30)23-8-6-5-7-20(23)3/h5-14,17,29H,4,15-16,18H2,1-3H3.
What are the key properties of N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine?
N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine has a molecular weight of 400.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 174246607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).