N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine

C21H34FN3 — CID 137414307

IUPACN'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine
SMILESC=C(NCCCCCNCCCCCC)c1c[nH]c2c1=CCCC=2F
InChIInChI=1S/C21H34FN3/c1-3-4-5-7-13-23-14-8-6-9-15-24-17(2)19-16-25-21-18(19)11-10-12-20(21)22/h11,16,23-25H,2-10,12-15H2,1H3
InChIKeyPPHBJWNEKMJVDX-UHFFFAOYSA-N
MW347.52 g/mol
LogP3.57
Rot. Bonds13

About N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine

N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine (PubChem CID 137414307) has the molecular formula C21H34FN3 and a molecular weight of 347.52 g/mol. Its IUPAC name is N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine.

Molecular Properties

Compound NameN'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine
PubChem CID137414307
Molecular FormulaC21H34FN3
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC NameN'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine
SMILESC=C(NCCCCCNCCCCCC)c1c[nH]c2c1=CCCC=2F
InChIInChI=1S/C21H34FN3/c1-3-4-5-7-13-23-14-8-6-9-15-24-17(2)19-16-25-21-18(19)11-10-12-20(21)22/h11,16,23-25H,2-10,12-15H2,1H3
InChIKeyPPHBJWNEKMJVDX-UHFFFAOYSA-N
XLogP3.57
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine?
The IUPAC name of N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine (CID 137414307) is N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine.
What is the SMILES notation for N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine?
The canonical SMILES for N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine is C=C(NCCCCCNCCCCCC)c1c[nH]c2c1=CCCC=2F.
What is the InChIKey of N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine?
The InChIKey is PPHBJWNEKMJVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3/c1-3-4-5-7-13-23-14-8-6-9-15-24-17(2)19-16-25-21-18(19)11-10-12-20(21)22/h11,16,23-25H,2-10,12-15H2,1H3.
What are the key properties of N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine?
N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine has a molecular weight of 347.52 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(7-fluoro-5,6-dihydro-1H-indol-3-yl)ethenyl]-N-hexylpentane-1,5-diamine is sourced from PubChem (CID 137414307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).