cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine

C24H27FN2O3 — CID 68830010

IUPACcis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine
SMILESCCOc1cccc2c1O[C@@H](CN[C@H]1CC[C@@H](c3c[nH]c4ccc(F)cc34)C1)CO2
InChIInChI=1S/C24H27FN2O3/c1-2-28-22-4-3-5-23-24(22)30-18(14-29-23)12-26-17-8-6-15(10-17)20-13-27-21-9-7-16(25)11-19(20)21/h3-5,7,9,11,13,15,17-18,26-27H,2,6,8,10,12,14H2,1H3/t15-,17+,18+/m1/s1
InChIKeyWVWGVNWJTKJLPF-NJAFHUGGSA-N
MW410.49 g/mol
LogP4.77
Rot. Bonds6

About cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine

cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine (PubChem CID 68830010) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine
PubChem CID68830010
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Namecis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine
SMILESCCOc1cccc2c1O[C@@H](CN[C@H]1CC[C@@H](c3c[nH]c4ccc(F)cc34)C1)CO2
InChIInChI=1S/C24H27FN2O3/c1-2-28-22-4-3-5-23-24(22)30-18(14-29-23)12-26-17-8-6-15(10-17)20-13-27-21-9-7-16(25)11-19(20)21/h3-5,7,9,11,13,15,17-18,26-27H,2,6,8,10,12,14H2,1H3/t15-,17+,18+/m1/s1
InChIKeyWVWGVNWJTKJLPF-NJAFHUGGSA-N
XLogP4.77
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine (CID 68830010) is cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine is CCOc1cccc2c1O[C@@H](CN[C@H]1CC[C@@H](c3c[nH]c4ccc(F)cc34)C1)CO2.
What is the InChIKey of cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine?
The InChIKey is WVWGVNWJTKJLPF-NJAFHUGGSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-2-28-22-4-3-5-23-24(22)30-18(14-29-23)12-26-17-8-6-15(10-17)20-13-27-21-9-7-16(25)11-19(20)21/h3-5,7,9,11,13,15,17-18,26-27H,2,6,8,10,12,14H2,1H3/t15-,17+,18+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine?
cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine has a molecular weight of 410.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[(3S)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-fluoro-1H-indol-3-yl)cyclopentan-1-amine is sourced from PubChem (CID 68830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).