5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole

C21H31FN2 — CID 50916342

IUPAC5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole
SMILESCCCCCCCCn1cc(CN2CCCC2)c2cc(F)ccc21
InChIInChI=1S/C21H31FN2/c1-2-3-4-5-6-7-14-24-17-18(16-23-12-8-9-13-23)20-15-19(22)10-11-21(20)24/h10-11,15,17H,2-9,12-14,16H2,1H3
InChIKeyVFKSDJFQSBVRHZ-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.74
Rot. Bonds9

About 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole

5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole (PubChem CID 50916342) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole.

Molecular Properties

Compound Name5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole
PubChem CID50916342
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole
SMILESCCCCCCCCn1cc(CN2CCCC2)c2cc(F)ccc21
InChIInChI=1S/C21H31FN2/c1-2-3-4-5-6-7-14-24-17-18(16-23-12-8-9-13-23)20-15-19(22)10-11-21(20)24/h10-11,15,17H,2-9,12-14,16H2,1H3
InChIKeyVFKSDJFQSBVRHZ-UHFFFAOYSA-N
XLogP5.74
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-octyl-3-(piperidin-1-ylmethyl)indole
CID 50916158
1-butyl-5-methyl-3-(piperidin-1-ylmethyl)indole
CID 132510881
5-methyl-1-(4-piperidin-1-ylbutyl)-3-(piperidin-1-ylmethyl)indole
CID 155559147
1-ethyl-6-fluoro-3-(pyrrolidin-1-ylmethyl)indole
CID 117178853
3-ethyl-6-fluoro-1-pentylindole
CID 143347565
6-fluoro-1-methyl-3-(piperidin-1-ylmethyl)indole
CID 117178351
5-fluoro-1-methyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 117175000
3-(azepan-1-ylmethyl)-1-ethylindol-5-ol
CID 117175480
1-[5-fluoro-1-(2-piperidin-1-ylethyl)indol-3-yl]ethanone
CID 117098731
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
5-fluoro-1-methyl-2-(pyrrolidin-1-ylmethyl)indole
CID 117176614
6-fluoro-1-nonylindole
CID 116619867

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole?
The IUPAC name of 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole (CID 50916342) is 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole.
What is the SMILES notation for 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole?
The canonical SMILES for 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole is CCCCCCCCn1cc(CN2CCCC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole?
The InChIKey is VFKSDJFQSBVRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2/c1-2-3-4-5-6-7-14-24-17-18(16-23-12-8-9-13-23)20-15-19(22)10-11-21(20)24/h10-11,15,17H,2-9,12-14,16H2,1H3.
What are the key properties of 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole?
5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole has a molecular weight of 330.49 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-octyl-3-(pyrrolidin-1-ylmethyl)indole is sourced from PubChem (CID 50916342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).