N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine

C30H51FN2 — CID 137414405

IUPACN-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1cn(CC)c2c1=CCCC=2F
InChIInChI=1S/C30H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(3)28-25-33(5-2)30-27(28)22-21-23-29(30)31/h22,25,32H,3-21,23-24H2,1-2H3
InChIKeyHKNZAULSORYLLV-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.98
Rot. Bonds20

About N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine

N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine (PubChem CID 137414405) has the molecular formula C30H51FN2 and a molecular weight of 458.75 g/mol. Its IUPAC name is N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine
PubChem CID137414405
Molecular FormulaC30H51FN2
Molecular Weight458.75 g/mol
Exact Mass458.40
IUPAC NameN-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)c1cn(CC)c2c1=CCCC=2F
InChIInChI=1S/C30H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(3)28-25-33(5-2)30-27(28)22-21-23-29(30)31/h22,25,32H,3-21,23-24H2,1-2H3
InChIKeyHKNZAULSORYLLV-UHFFFAOYSA-N
XLogP7.98
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.98
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-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine?
The IUPAC name of N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine (CID 137414405) is N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine?
The canonical SMILES for N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)c1cn(CC)c2c1=CCCC=2F.
What is the InChIKey of N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine?
The InChIKey is HKNZAULSORYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51FN2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-26(3)28-25-33(5-2)30-27(28)22-21-23-29(30)31/h22,25,32H,3-21,23-24H2,1-2H3.
What are the key properties of N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine?
N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine has a molecular weight of 458.75 g/mol, XLogP of 7.98, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-7-fluoro-5,6-dihydroindol-3-yl)ethenyl]octadecan-1-amine is sourced from PubChem (CID 137414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).