N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine

C28H47FN2 — CID 137414436

IUPACN-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c1=CCCC=2F
InChIInChI=1S/C28H47FN2/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/h20,23,30-31H,2-19,21-22H2,1H3
InChIKeyNGQCKEYJEAYVFY-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.49
Rot. Bonds19

About N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine

N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine (PubChem CID 137414436) has the molecular formula C28H47FN2 and a molecular weight of 430.70 g/mol. Its IUPAC name is N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine
PubChem CID137414436
Molecular FormulaC28H47FN2
Molecular Weight430.70 g/mol
Exact Mass430.37
IUPAC NameN-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c1=CCCC=2F
InChIInChI=1S/C28H47FN2/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/h20,23,30-31H,2-19,21-22H2,1H3
InChIKeyNGQCKEYJEAYVFY-UHFFFAOYSA-N
XLogP7.49
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.49
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-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The IUPAC name of N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine (CID 137414436) is N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The canonical SMILES for N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)c1c[nH]c2c1=CCCC=2F.
What is the InChIKey of N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
The InChIKey is NGQCKEYJEAYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47FN2/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/h20,23,30-31H,2-19,21-22H2,1H3.
What are the key properties of N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine?
N-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine has a molecular weight of 430.70 g/mol, XLogP of 7.49, 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-5,6-dihydro-1H-indol-3-yl)ethenyl]octadecan-1-amine is sourced from PubChem (CID 137414436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).