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

C23H25FN2O3 — CID 10386054

IUPAC(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine
SMILESCOc1cccc2c1O[C@@H](CN[C@H]1CCC(c3c[nH]c4ccc(F)cc34)C1)CO2
InChIInChI=1S/C23H25FN2O3/c1-27-21-3-2-4-22-23(21)29-17(13-28-22)11-25-16-7-5-14(9-16)19-12-26-20-8-6-15(24)10-18(19)20/h2-4,6,8,10,12,14,16-17,25-26H,5,7,9,11,13H2,1H3/t14?,16-,17-/m0/s1
InChIKeyMVHUKMGZAKCSLC-HGVHAKBWSA-N
MW396.46 g/mol
LogP4.38
Rot. Bonds5

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

(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine (PubChem CID 10386054) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine
PubChem CID10386054
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine
SMILESCOc1cccc2c1O[C@@H](CN[C@H]1CCC(c3c[nH]c4ccc(F)cc34)C1)CO2
InChIInChI=1S/C23H25FN2O3/c1-27-21-3-2-4-22-23(21)29-17(13-28-22)11-25-16-7-5-14(9-16)19-12-26-20-8-6-15(24)10-18(19)20/h2-4,6,8,10,12,14,16-17,25-26H,5,7,9,11,13H2,1H3/t14?,16-,17-/m0/s1
InChIKeyMVHUKMGZAKCSLC-HGVHAKBWSA-N
XLogP4.38
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile
CID 11418191
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845452
1-[4-(5-fluoro-1H-indol-3-yl)cyclohexyl]-2-(4-fluoro-2-methoxyphenoxy)ethanamine
CID 18687663
N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845458
3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-7-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-8-ol
CID 16726907
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 19079015
N-ethyl-3-(2-fluoro-3-methoxyphenyl)cyclopentan-1-amine
CID 82812559
N-[6-(5-fluoro-1H-indol-3-yl)hexan-3-yl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 69439070
3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
CID 10272384
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 142681169

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine?
The IUPAC name of (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine (CID 10386054) is (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine.
What is the SMILES notation for (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine?
The canonical SMILES for (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine is COc1cccc2c1O[C@@H](CN[C@H]1CCC(c3c[nH]c4ccc(F)cc34)C1)CO2.
What is the InChIKey of (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine?
The InChIKey is MVHUKMGZAKCSLC-HGVHAKBWSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-27-21-3-2-4-22-23(21)29-17(13-28-22)11-25-16-7-5-14(9-16)19-12-26-20-8-6-15(24)10-18(19)20/h2-4,6,8,10,12,14,16-17,25-26H,5,7,9,11,13H2,1H3/t14?,16-,17-/m0/s1.
What are the key properties of (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine?
(1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine has a molecular weight of 396.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(5-fluoro-1H-indol-3-yl)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 10386054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).