(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol

C22H31N3O — CID 20712145

IUPAC(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc([C@@]3(O)CCN4CCC[C@H]4C3)cc12
InChIInChI=1S/C22H31N3O/c1-24-9-2-4-18(24)12-16-15-23-21-7-6-17(13-20(16)21)22(26)8-11-25-10-3-5-19(25)14-22/h6-7,13,15,18-19,23,26H,2-5,8-12,14H2,1H3/t18-,19-,22+/m0/s1
InChIKeyXMYFMKGETGLGJF-CNNODRBYSA-N
MW353.51 g/mol
LogP3.25
Rot. Bonds3

About (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol

(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol (PubChem CID 20712145) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol.

Molecular Properties

Compound Name(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
PubChem CID20712145
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc([C@@]3(O)CCN4CCC[C@H]4C3)cc12
InChIInChI=1S/C22H31N3O/c1-24-9-2-4-18(24)12-16-15-23-21-7-6-17(13-20(16)21)22(26)8-11-25-10-3-5-19(25)14-22/h6-7,13,15,18-19,23,26H,2-5,8-12,14H2,1H3/t18-,19-,22+/m0/s1
InChIKeyXMYFMKGETGLGJF-CNNODRBYSA-N
XLogP3.25
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The IUPAC name of (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol (CID 20712145) is (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol.
What is the SMILES notation for (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The canonical SMILES for (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol is CN1CCC[C@H]1Cc1c[nH]c2ccc([C@@]3(O)CCN4CCC[C@H]4C3)cc12.
What is the InChIKey of (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
The InChIKey is XMYFMKGETGLGJF-CNNODRBYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-24-9-2-4-18(24)12-16-15-23-21-7-6-17(13-20(16)21)22(26)8-11-25-10-3-5-19(25)14-22/h6-7,13,15,18-19,23,26H,2-5,8-12,14H2,1H3/t18-,19-,22+/m0/s1.
What are the key properties of (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol?
(7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol has a molecular weight of 353.51 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol is sourced from PubChem (CID 20712145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).