4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine

C19H19FN2O2 — CID 3270834

IUPAC4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2c(F)cccc12
InChIInChI=1S/C19H19FN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2
InChIKeyGCPLQHHTDGZUTI-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.98
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 3270834) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
PubChem CID3270834
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2c(F)cccc12
InChIInChI=1S/C19H19FN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2
InChIKeyGCPLQHHTDGZUTI-UHFFFAOYSA-N
XLogP3.98
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 4537505
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine (CID 3270834) is 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2c(F)cccc12.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is GCPLQHHTDGZUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 326.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3270834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).