N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine

C28H45FN2 — CID 137414301

IUPACN-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C28H45FN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(2)26-23-31-28-25(26)20-19-21-27(28)29/h19-21,23,30-31H,2-18,22H2,1H3
InChIKeyNYXMPGJQECPRLS-UHFFFAOYSA-N
MW428.68 g/mol
LogP9.13
Rot. Bonds19

About N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine

N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine (PubChem CID 137414301) has the molecular formula C28H45FN2 and a molecular weight of 428.68 g/mol. Its IUPAC name is N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine
PubChem CID137414301
Molecular FormulaC28H45FN2
Molecular Weight428.68 g/mol
Exact Mass428.36
IUPAC NameN-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C28H45FN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(2)26-23-31-28-25(26)20-19-21-27(28)29/h19-21,23,30-31H,2-18,22H2,1H3
InChIKeyNYXMPGJQECPRLS-UHFFFAOYSA-N
XLogP9.13
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The IUPAC name of N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine (CID 137414301) is N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The canonical SMILES for N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c(F)cccc12.
What is the InChIKey of N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The InChIKey is NYXMPGJQECPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(2)26-23-31-28-25(26)20-19-21-27(28)29/h19-21,23,30-31H,2-18,22H2,1H3.
What are the key properties of N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine has a molecular weight of 428.68 g/mol, XLogP of 9.13, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine is sourced from PubChem (CID 137414301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).